smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccccc1N1CCN(C(=O)c2c(I)cnn2C)CC1 688918 YWAREAGRIDNXDA-UHFFFAOYSA-N 426.258 1.996 0 50 IDAA O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 16527290 HRBGCZIJNXGPCK-UHFFFAOYSA-N 429.970 1.579 0 50 IDAA C[C@H]1CN(Cc2nnnn2CC(=O)N2CCN(c3ccccc3Cl)CC2)C[C@@H](C)O1 19840000 OXCUJMFGFDOUIZ-IYBDPMFKSA-N 433.944 1.285 0 50 IDAA COc1ccc(CNC2Cc3ccccc3C2)c(OC[C@@H](O)CN2CCN(C)CC2)c1 20600972 BSGYCKPSBDAVMS-QHCPKHFHSA-N 425.573 1.939 0 50 IDAA Cc1nnsc1C(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 23358307 DSKVKPSQUATDRU-QGZVFWFLSA-N 429.546 1.998 0 50 IDAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNC(=O)[C@H]3CCOC3)n2CC1 104464944 ZQNFBKVXAVPDLE-AEFFLSMTSA-N 441.532 1.396 0 50 IDAA C[C@H](OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)NCc1ccc2c(c1)OCO2 252444446 CNAZYGMDGCHVOP-NUEKZKHPSA-N 430.457 1.529 0 50 IDAA C[C@H](C(=O)N1CCC(n2c(O)nc3ccccc32)CC1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1 468308829 UAVPZTDZANTXCI-RRARJMIVSA-N 438.484 1.456 0 50 IDAA O=C(NCc1noc(-c2cccs2)n1)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1449041473 JYIMSLUDFMXINL-UKRRQHHQSA-N 430.461 1.758 0 50 IDAA COc1ccnc(CN2CC3(CCN(C(=O)CCc4cn[nH]c4)CC3)OCCC2=O)c1 1704336416 NPCAYURYGFCVDU-UHFFFAOYSA-N 427.505 1.556 0 50 IDAA Cn1cccc(C(=O)N2CCC3(CC2)OCCc2cc(OCCn4cncn4)ccc23)c1=O 1857677229 SGHNLIMMBRQCAA-UHFFFAOYSA-N 449.511 1.760 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nncn2CCCOC)C1 1857683800 NSXFSOKLBVLYMK-ZRCGQRJVSA-N 448.612 1.144 0 50 IDAA COc1cc(NC(=O)C(=O)NCCc2noc(-c3ccccn3)n2)cc(-n2cccn2)c1 1875261686 RWOZNMDILITNPS-UHFFFAOYSA-N 433.428 1.623 0 50 IDAA CCN(CC)S(=O)(=O)CC(=O)N1C[C@H](C)[C@@H](NC(=O)CSc2cccs2)C1 1875322171 KTRXRFGDXRKCRF-KBPBESRZSA-N 433.621 1.475 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4cnc5c(c4)CCCC5)cc3C2=O)C(=O)N1 2325887017 QOFMKZIWBIEUFT-HXUWFJFHSA-N 432.480 1.651 0 50 IDAA O=C1CC[C@@H](N2Cc3c(NS(=O)(=O)c4cccc5c4OCC5)cccc3C2=O)C(=O)N1 2325896089 QTYAXXVGWHTRBA-MRXNPFEDSA-N 441.465 1.183 0 50 IDAA C[C@@H]1NC(=O)CNCCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356134368 KMUFBXOFIHONQD-KRWDZBQOSA-N 448.527 1.924 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C[C@@H](O)COc1ccc(Cl)cc1 632456 NGXFCLGZSLACPB-CQSZACIVSA-N 433.896 1.507 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 899583 PGRSUTFVEHUGNS-UHFFFAOYSA-N 437.543 1.481 0 50 IDAA COC(=O)CN1CCc2c(c(C(=O)NCc3ccc(OC)cc3)nn2Cc2ccccn2)C1 14748298 BNKHYEORDBVGIQ-UHFFFAOYSA-N 449.511 1.796 0 50 IDAA O=C(c1cccc(C(=O)N2CCc3ccnc(O)c3C2)n1)N1CCc2ccnc(O)c2C1 428029359 AGINGWREFDIJGS-UHFFFAOYSA-N 431.452 1.680 0 50 IDAA Cc1cccc(S(=O)(=O)CCCN2C(=O)N[C@](C)(c3cccc(C(N)=O)c3)C2=O)c1 463427619 CAFGXUZYHACKRU-OAQYLSRUSA-N 429.498 1.725 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952893032 KNLPNKWBDBZKON-OAHLLOKOSA-N 428.396 1.760 0 50 IDAA Cc1csc(S(=O)(=O)N2C[C@H]3CN(Cc4cnn5cccnc45)C[C@@]3(CO)C2)c1 1772811480 UUEBJAHRVYWAMQ-APWZRJJASA-N 433.559 1.214 0 50 IDAA CC[C@@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 1772820128 SASWULSUPROHRT-PXFMPXEPSA-N 426.513 1.633 0 50 IDAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(Cc1cnn3cccnc13)C2 1857702221 FHSFHCHEGSNGBT-ZRCGQRJVSA-N 427.549 1.985 0 50 IDAA O=C(NCc1cccc(O)c1)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1 1875322253 NGAZZLUQGABZSE-OAHLLOKOSA-N 429.292 1.110 0 50 IDAA Cc1nn(C)c2ncc(NC(=O)c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)cc12 2325887047 RSEAVALVPVLQRB-KRWDZBQOSA-N 432.440 1.290 0 50 IDAA O=C1CC[C@H](N2Cc3c(NS(=O)(=O)c4cnc(C5CC5)s4)cccc3C2=O)C(=O)N1 2325896374 XEUHUMBWTMVTJL-AWEZNQCLSA-N 446.510 1.582 0 50 IDAA CC(C)(C)c1nnc2ccc(=NCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)[nH]n12 2325897741 GPRVNJFBZBBKNU-INIZCTEOSA-N 447.499 1.217 0 50 IDAA CN1C[C@H](C(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)CC2CC2)CCO3)CC1=O 2332238308 KNRLFSCCEWHZPS-GUXAWEDLSA-N 425.551 1.087 0 50 IDAA COCCNC(=O)c1cn(C2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nn1 14991929 QSXQIWJDOVAIDM-UHFFFAOYSA-N 435.912 1.859 0 50 IDAA Cc1nnc(CCNC(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)[nH]1 19940014 ANOOPGIMUZLCJT-JOCHJYFZSA-N 446.555 1.794 0 50 IDAA O=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1 118417654 IXZOHGPZAQLIBH-OAQYLSRUSA-N 449.507 1.859 0 50 IDAA COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H]2CN(Cc3ccncc3)C[C@]2(CO)C1 1772814369 VKJWYQRZUFMRDA-OXJNMPFZSA-N 437.949 1.859 0 50 IDAA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ccc(C)nc1O)C2 1857694924 ZRXXQXQDNFNAFL-PMAPCBKXSA-N 431.533 1.992 0 50 IDAA Cc1ccccc1-n1cc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cn1 2325828782 QXGPXCVFAOWGBJ-AWEZNQCLSA-N 432.527 1.968 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)OC4CN(c5ccccc5)C4)cc3C2=O)C(=O)N1 2325901233 YYVOOSHNSRJANC-HXUWFJFHSA-N 448.479 1.563 0 50 IDAA CC(C)NS(=O)(=O)c1cc(NCc2ccoc2)cc(C(=O)N[C@H]2CCCCNC2=O)c1 14747275 OIUGLNWGNJCHTL-IBGZPJMESA-N 448.545 1.977 0 50 IDAA O=C(Cn1nc(N2CCOCC2)ccc1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 61717840 BCGVVGQWCCEURU-UHFFFAOYSA-N 432.908 1.244 0 50 IDAA Cc1cc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c2ccc(C)c(C)c2n1 952962406 CZXMUWRALVWYKC-UHFFFAOYSA-N 432.546 1.495 0 50 IDAA Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCc4ccccc4)cc3)nc2n(C)c1=O 1070635 LILCYRREISQMAB-UHFFFAOYSA-N 433.468 1.365 0 50 IDAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCc3c[nH]cn3)CN(Cc3nccn3C)C2)cn1 14742041 WMZZDMBFJMVJDK-RBUKOAKNSA-N 437.548 1.723 0 50 IDAA COc1ccc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc1 16213356 JQMLNPZTQFERCA-UHFFFAOYSA-N 434.499 1.897 0 50 IDAA O=C(Cn1cc2ccccc2n1)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 19740331 LOGUKEDQEILKMQ-UHFFFAOYSA-N 449.555 1.567 0 50 IDAA CC1(O)CCN(C(=O)CNS(=O)(=O)c2ccc(Br)cc2Cl)CC1 253405908 SWRCMCNQJWCPCS-UHFFFAOYSA-N 425.732 1.754 0 50 IDAA O=C(Cn1ccc(=O)c2ccccc21)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 670448008 ZSABSQOYYRRISY-GXJVVJEWSA-N 428.536 1.685 0 50 IDAA O=C1NCCN(C(=O)Cn2nc3n(c2=O)CCCCC3)[C@H]1c1ccccc1C(F)(F)F 1343305252 HLCVOQICJFCSPY-KRWDZBQOSA-N 437.422 1.490 0 50 IDAA O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N[C@H](CO)c1ccc(Cl)c(F)c1 1875262809 UQZVZCQCUIYSID-GOSISDBHSA-N 431.851 1.701 0 50 IDAA COc1nc2c(cc1CN=c1nc3c(c[nH]1)ncn3C)C(=O)N(CCc1ccccn1)C2 2100555307 QAIRTEIPRZVAOA-UHFFFAOYSA-N 430.472 1.394 0 50 IDAA Cn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O 629092 NMABHNQYXVSCKM-UHFFFAOYSA-N 430.512 1.809 0 50 IDAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCO 2958045 JTGGJTHBHDTYCV-UHFFFAOYSA-N 441.347 1.791 0 50 IDAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCc2cccnc2)cc(OC)c1 20600346 YDCLTOWSIUHONF-NRFANRHFSA-N 426.517 1.538 0 50 IDAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)C1 242273459 YCWMXDIQBLHMGS-BRSBDYLESA-N 436.644 1.049 0 50 IDAA CN([C@@H]1CCN(c2ccccc2F)C1=O)S(=O)(=O)c1cnc2nc(O)nc(O)c2c1 437248233 QPLIKCCPEHBPKF-CQSZACIVSA-N 433.421 1.001 0 50 IDAA Cc1nc([C@H]2CCCN(C(=O)C(=O)Nc3ccc(CN4C(=O)CSC4=O)cc3)C2)n[nH]1 761444270 UUEAGHJCNPIVOJ-AWEZNQCLSA-N 442.501 1.653 0 50 IDAA COc1ccc(C2(NC(=O)[C@H]3CCCCN3Cc3cn(CC(=O)O)nn3)CCC2)cn1 1875355766 PXIVDRLMYYEWEV-QGZVFWFLSA-N 428.493 1.316 0 50 IDAA COC(=O)c1c(CNC(=O)C2=NN(c3ccccc3)[C@@H](C(=O)O)C2)nn2c1CCCC2 1875378723 CUNRSWRZKJYKRH-QGZVFWFLSA-N 425.445 1.342 0 50 IDAA CN(C)CCN(C)C(=O)c1cccc(OC2CCN(C(=O)CCn3cccn3)CC2)c1 12091761 GBOFGMAZUQBVOQ-UHFFFAOYSA-N 427.549 1.977 0 50 IDAA CCc1cc(CNC(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)on1 12209164 NZCZMTHDWIDAHU-UHFFFAOYSA-N 436.534 1.817 0 50 IDAA COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nc(=O)cc(N)n1CCc1ccccc1 12401328 BMYBYBZXDYKDIF-MRXNPFEDSA-N 432.546 1.864 0 50 IDAA COc1cc(=O)n2c(c1C(=O)N1CCC[C@@H](O)C1)CCN(Cc1ccccc1C)CC2 14993005 MNXQDRBPRPFUMS-LJQANCHMSA-N 425.529 1.821 0 50 IDAA CCCN1CCC(NCc2ccc(OC)c(OC[C@H](O)CN3CCN(C)CC3)c2)CC1 20203535 QCUIMCDSCHGDIJ-JOCHJYFZSA-N 434.625 1.646 0 50 IDAA CCN1CCN(C(=O)CCC2CCN(C(=O)C3CCN(C(=O)N(C)C)CC3)CC2)CC1 20906839 PQKFGXITTBNIEO-UHFFFAOYSA-N 435.613 1.563 0 50 IDAA Cc1cc(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc(N2CCOCC2)n1 35477284 ATOFUAXJCUWKFK-UHFFFAOYSA-N 439.488 1.411 0 50 IDAA CS(=O)(=O)c1ccc(NC(=O)CN2CCNC(=O)[C@@H]2Cc2nc3ccccc3o2)cc1 170599788 NZPMLBRPLQRSQF-KRWDZBQOSA-N 442.497 1.213 0 50 IDAA Cn1cc(CN2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CC2)c2ccccc24)cn1 1875242577 VELKCKXEIWTDAW-QYXIYQDXSA-N 448.571 1.468 0 50 IDAA O=C1CCCOCC=CCOC[C@@]2(CCNC2)C(=O)N2C[C@H](c3ccccc3)[C@H](C2)N1 2325894056 RWPSRVPOQCLPOS-DPLHUUCSSA-N 427.545 1.460 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(F)cc1 8843449 ZNAPBURAUTYNFM-DMVFFGLYSA-N 440.500 1.979 0 50 IDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1ccoc1)CC2 11788942 KDXAFJBQKCCLFE-UHFFFAOYSA-N 443.500 1.791 0 50 IDAA O=C(CN1CCOC1=O)N1CC(=O)N(Cc2cccnc2)C[C@@H](OCc2ccccc2)C1 14539240 HZWRVQXRPUJHKS-HXUWFJFHSA-N 438.484 1.290 0 50 IDAA C/C=C(\C)CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc(OC)cc1 14962682 XNBOQSXJKWHTLW-UNCLRNMLSA-N 427.505 1.971 0 50 IDAA O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccccc2)CC1 15345304 RJOYMGUJQVJLQB-UHFFFAOYSA-N 429.542 1.666 0 50 IDAA CNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)ccc1OC 16624344 XYGDFUDWJIRUBA-UHFFFAOYSA-N 433.486 1.328 0 50 IDAA NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc(CO)o3)CC2)C1=O 19112370 AAPNGKSLOXMDKB-UHFFFAOYSA-N 440.500 1.099 0 50 IDAA O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)N1CCN(CCc2ccncc2)CC1 206237004 HIAIKYRZDCHHAF-OAQYLSRUSA-N 435.528 1.322 0 50 IDAA COc1ccc(CCN2C(=O)[C@@H](CCC(=O)N[C@H](CO)c3ccccc3)N=C2O)cc1 252523127 BXLXHKONQGOXOJ-WOJBJXKFSA-N 425.485 1.993 0 50 IDAA O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCC[C@H](c2nc(=O)[nH][nH]2)C1 253417493 WRLFODOVDLQTAV-MDNBWPLSSA-N 445.545 1.517 0 50 IDAA C[C@H]1CN(c2ccc(NC(=O)c3ccc(S(=O)(=O)CC(N)=O)cc3)cn2)C[C@@H](C)O1 463387254 ADWSGCWMCHGVFK-OKILXGFUSA-N 432.502 1.207 0 50 IDAA COc1cc(OC)cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccn2)c1 481863539 DDWXYGNNEZENRE-UHFFFAOYSA-N 427.504 1.684 0 50 IDAA CC[C@H](CS(=O)(=O)c1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 752441120 BOQNRTTYKKZHEI-INMHGKMJSA-N 426.535 1.725 0 50 IDAA C[C@@]1(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@H]2Cc3ccccc3O2)CCNC(=O)C1 1875343965 AJAAQDBEXTXBCC-BEVVLCPKSA-N 433.508 1.805 0 50 IDAA C[C@@H](O)CN1CCCN(C(=O)Nc2ccc(S(=O)(=O)C[C@H]3CCOC3)cc2)CC1 2325829831 SYWOTTVTGFJOBS-SJORKVTESA-N 425.551 1.417 0 50 IDAA Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)c2ccccc2)cc1 864190 JPDBIVZUEGUBKQ-QGZVFWFLSA-N 431.514 1.882 0 50 IDAA COC(=O)c1ccc(C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@H](OC)C2)cc1 14530381 IARAAYGRIBLGDW-FQEVSTJZSA-N 426.469 1.981 0 50 IDAA CC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)CN2C(=O)CSC2=O)CC1=O 14541569 VLVSCXUBTQCVFK-QGZVFWFLSA-N 433.530 1.594 0 50 IDAA CCOC(=O)c1c(NC(=O)CN2CCN(S(C)(=O)=O)CC2)sc2c1CC[C@H](C)C2 15400896 QMRWDQSOCFHNOF-ZDUSSCGKSA-N 443.591 1.565 0 50 IDAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 19890286 FNOJPYKFMIWEBV-IBGZPJMESA-N 437.500 1.724 0 50 IDAA CN(CCC(=O)NC[C@H]1Cc2cccc(-c3ccccn3)c2O1)[C@@H]1CCS(=O)(=O)C1 20998594 IZDKFLKLQRHEQC-QZTJIDSGSA-N 429.542 1.677 0 50 IDAA CCOc1cc(CN2CCc3nnc([C@@H](C)NC(=O)CCOC)n3CC2)ccc1OC 23128838 VBBFJSDCANRPDZ-MRXNPFEDSA-N 431.537 1.957 0 50 IDAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)CN3C(=O)CSC3=O)C2)CC1 55167429 IVHQWVQLCSVUQI-INIZCTEOSA-N 432.546 1.504 0 50 IDAA COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2ccc(OCc3nccn3C)cc2)c1O 253623951 VLPBMJJVFXASBX-CQSZACIVSA-N 426.429 1.599 0 50 IDAA Cc1ccc(S(=O)(=O)NCCCNC(=O)[C@H](c2ccccc2)n2nnnc2C)cc1 825176928 UWWSCTPOJMEFNC-IBGZPJMESA-N 428.518 1.364 0 50 IDAA O=C([C@@H](c1ccc(F)cc1)N1CCCCC1)N1CCN(S(=O)(=O)N2CCCC2)CC1 952968760 GFTBJRHFIUGVHJ-HXUWFJFHSA-N 438.569 1.838 0 50 IDAA CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)N=[S@](C)(=O)c2ccccc2F)[C@H](O)C1 1875356262 MQKCZFRDZVJABM-HWOJOUQTSA-N 437.515 1.097 0 50 IDAA CCOC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8828780 DYKJERXKDLJEJY-GOSISDBHSA-N 438.527 1.314 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCC(N3CCOCC3)CC2)cc1C 11816393 PDIOVRGLOAMXPO-NRFANRHFSA-N 444.576 1.017 0 50 IDAA Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@@H](NCCCN1CCOCC1)C2 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O=C(NC[C@H]1CCCO1)NC1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 263616717 KEVCUGSIJYLERT-DENIHFKCSA-N 440.548 1.992 0 50 IDAA COC(=O)Cn1cc(CN2CC[C@@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)nn1 952892522 HTJOCXSIXKBMJE-QGZVFWFLSA-N 437.382 1.602 0 50 IDAA O=C1CC[C@H](N2Cc3cc(-n4cc(COc5cccc(O)c5)nn4)ccc3C2=O)C(=O)N1 1875356419 VDNTYTAGQAIVMR-IBGZPJMESA-N 433.424 1.313 0 50 IDAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 639829 WMWZSZPYWGHUNN-UHFFFAOYSA-N 426.516 1.825 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 2777232 SIBWRXCIEALYPT-RPXHZFJKSA-N 438.509 1.459 0 50 IDAA CCCNC(=O)c1nn(CC)cc1NC(=O)c1ccn(Cn2nnc(-c3ccccc3)n2)n1 2787693 TUQFAYBLUVUDNG-UHFFFAOYSA-N 448.491 1.651 0 50 IDAA CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4887477 PYXZXWLFAMZVPY-ADGXKJENSA-N 447.231 1.457 0 50 IDAA in-vitro CCOC(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CCOC)C2=O)C1 12217793 NALPNZJGQBHYMT-QMHKHESXSA-N 448.491 1.661 0 50 IDAA COC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 254715689 UMPBOSVMJAMGIS-GOSISDBHSA-N 438.461 1.788 0 50 IDAA COCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1CNS(C)(=O)=O 778587667 XWOMXRCJILTOJV-ZWKOTPCHSA-N 441.550 1.248 0 50 IDAA O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 888088824 SIYIJDPAHOOZBV-QUCCMNQESA-N 445.523 1.308 0 50 IDAA CC[C@H](CNS(C)(=O)=O)NC(=O)[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1 1460196871 UDWCXFJAFAJIJJ-IAGOWNOFSA-N 425.551 1.138 0 50 IDAA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1 1506421129 XEUVYQIIOZMTIJ-INIZCTEOSA-N 440.547 1.508 0 50 IDAA COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2nc(C)no2)c(=O)c2ccccc21 8593637 MZTLCEIJFORIIO-UHFFFAOYSA-N 435.440 1.859 0 50 IDAA CCN(Cc1ccncc1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 12301238 PKBIORAGGNTNMD-IBGZPJMESA-N 426.517 1.838 0 50 IDAA COc1cc(OC)c(OC)cc1CN(C)CCn1cc(C(=O)N2CCSCC2)nn1 15069577 MDPOVLYQMWGNBV-UHFFFAOYSA-N 435.550 1.625 0 50 IDAA CCN(Cc1cnn(C)c1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 20601612 MDTPMUQNIJVETL-GOSISDBHSA-N 429.521 1.177 0 50 IDAA Cc1nc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2F)nc2c1CCCC2 55269580 NHIIBIFEIRHABB-FQEVSTJZSA-N 425.508 1.810 0 50 IDAA NC(=O)CNC(=O)c1cccc(OC(=O)Cc2ccccc2I)c1 225693055 SUTVUQBVZZBXKM-UHFFFAOYSA-N 438.221 1.654 0 50 IDAA NC(=O)NC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1 1875252908 GRAAOHBEUJEJPQ-JOCHJYFZSA-N 435.440 1.217 0 50 IDAA Nc1cccc(OCc2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)c1 1875355980 JACUQYMIFGIPBK-IBGZPJMESA-N 432.440 1.190 0 50 IDAA NC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)sc2c1CCC2 3256663 UZVZWBNCQNABRO-UHFFFAOYSA-N 434.481 1.870 0 50 IDAA Cc1nc(N2CCC[C@@H]2C(=O)N(C)C[C@H]2COCCO2)nc2cc(S(C)(=O)=O)ccc12 12279871 FUBYSHKORUZKKF-HNAYVOBHSA-N 448.545 1.184 0 50 IDAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(C3CCCC3)C2)nn1 12450418 YGYOVTHTNRZJPP-PXNSSMCTSA-N 427.505 1.948 0 50 IDAA CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCN2CCOCC2)cc1 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1.679 0 50 IDAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2 14540988 GQULHMMDGIVIOZ-INIZCTEOSA-N 435.521 2.000 0 50 IDAA O=C(NC[C@@H]1OCCc2ccccc21)c1coc(CN2CCN(c3ncccn3)CC2)n1 19113621 YSWAMVQRYDJLPV-FQEVSTJZSA-N 434.500 1.831 0 50 IDAA COc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN(S(C)(=O)=O)C3)n2C)cc1 19630219 MOMMZGRCGPPRRQ-CYBMUJFWSA-N 439.563 1.694 0 50 IDAA O=C(NCc1cnn(Cc2ccccc2)c1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 20998971 WXKYUBWFZNVTIU-OAQYLSRUSA-N 425.533 1.118 0 50 IDAA O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1 91416426 JYGFTUIGFWAOQT-CQSZACIVSA-N 425.493 1.236 0 50 IDAA COc1ccc(CCC(=O)N2CCN(CCC(=O)NC(=O)NCC(F)(F)F)CC2)cc1 170656130 ZWVKNBROVXGBFQ-UHFFFAOYSA-N 444.454 1.550 0 50 IDAA COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2cnn(Cc3nnc4n3CCCC4)c2)c1C 225567426 ZTIIUCWGACAYJJ-UHFFFAOYSA-N 441.492 1.860 0 50 IDAA Cn1nccc1COCC(=O)N1CCC[C@@H](n2cc(-c3ccnc(C(=O)O)c3)nn2)CC1 1875355488 LHSKCJIRXFCJGU-MRXNPFEDSA-N 439.476 1.542 0 50 IDAA 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CCOC(=O)N1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@@H]2CCCO2)CC1 23339180 VELMDBQWMJWMBR-SFHVURJKSA-N 440.566 1.520 0 50 IDAA CC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OC(=O)C(C)C 147003908 MJVKYGMNSQJLIN-KYZVSKTDSA-N 433.864 1.437 0 50 IDAA C[C@@H](Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1)C(=O)O 170594912 HRJMVQVIJNTONF-LBPRGKRZSA-N 448.453 1.561 0 50 IDAA COc1cc(N2C(=O)N[C@@H](CC(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)C2=O)cc(OC)c1OC 225427662 OSESKFKADOLPET-AYDFFVQHSA-N 429.473 1.856 0 50 IDAA biogenic Nc1ncnc2c1ncn2CCNC(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 1875325708 UAIYXVRALAUBMF-SFHVURJKSA-N 443.467 1.781 0 50 IDAA CC(C)C[C@@H](C(N)=O)C(=O)N1CCN(C(=O)CSc2cccc(F)c2)C[C@@H](O)C1 1875359449 DHBUIJAXHORMDG-WBVHZDCISA-N 425.526 1.097 0 50 IDAA CN1C[C@H](C(=O)N=S2(=O)CCC3(CC2)C[C@@H](NC(=O)CC2CC2)CCO3)CC1=O 2332238310 KNRLFSCCEWHZPS-WOLRSRCFSA-N 425.551 1.087 0 50 IDAA O=C(N=[S@]1(=O)CCCN(C(=O)c2cnc3nccn3c2)CC1)c1ncccc1Cl 2332238705 IRCBQCKPVKIHHT-LJAQVGFWSA-N 432.893 1.932 0 50 IDAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(C3CCCC3)CC2)cc(OC)c1 12595086 HZEUHYJJSADFGJ-QFIPXVFZSA-N 444.576 1.481 0 50 IDAA COc1ccc(CN2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)cc1OC 14970832 QBJIBRVEWFTGNF-UHFFFAOYSA-N 425.489 1.919 0 50 IDAA COC(=O)C[C@]1(NC(=O)C2=NN(c3ccccc3)[C@H](C(=O)OC(C)(C)C)C2)CCOC1 170596762 KVSJUDUXXFDPIX-HTAPYJJXSA-N 431.489 1.801 0 50 IDAA CC(C)(O)c1cccc(-c2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)c1 1875357134 ZPPURNKYOLKIEN-FQEVSTJZSA-N 445.479 1.923 0 50 IDAA CCCCC[C@H](O)C(=O)NC[C@H]1c2ccccc2CCN1C(=O)C[C@H]1CC(=O)NC1=O 1875359925 UDJCSEXGFZHCQV-NEWSRXKRSA-N 429.517 1.223 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)Nc4ccc(-n5ccnn5)cc4)cc3C2=O)C(=O)N1 2325886598 BOHZHXIYIXRHSA-GOSISDBHSA-N 430.424 1.281 0 50 IDAA O=C(NCc1nnc2n1CCN(Cc1ccc(OCCO)cc1)CC2)c1cccc(F)c1 11869616 BPMOSBSIOCFVQN-UHFFFAOYSA-N 439.491 1.777 0 50 IDAA CCOC(=O)CCNC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 11958080 PBMMQCVEQMYMAX-UHFFFAOYSA-N 432.926 1.826 0 50 IDAA CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CCOC)C2=O)C1 12217790 NALPNZJGQBHYMT-MWTRTKDXSA-N 448.491 1.661 0 50 IDAA CCOc1ccc(NC(=O)Cn2c(=O)c3c(C(=O)OC)cc(C)nc3n(C)c2=O)cc1 12411909 KRNPOJOPNQKTSX-UHFFFAOYSA-N 426.429 1.228 0 50 IDAA CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)Cc1ccccc1F)CC2 14879462 MPLXRBUJVYGQGB-DYESRHJHSA-N 443.523 1.894 0 50 IDAA CCOC(=O)CNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1OC 15767585 ICVYGROUJDBJJO-MHWRWJLKSA-N 426.425 1.874 0 50 IDAA COC(=O)N1CCC([C@H](C)NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)CC1 170600795 IFJJVLFHKNUTEN-INIZCTEOSA-N 428.489 1.919 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cncc(C(=O)N4CCCC4)n3)CC2)cc1 1529192004 MVXFPPKARHERSJ-UHFFFAOYSA-N 431.518 1.232 0 50 IDAA CC(=O)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NCCOc2ccccc2)C1 1857697101 VKNNZGHNAKYMPC-PQNGQFLHSA-N 429.561 1.921 0 50 IDAA Cc1nocc1C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 2325825545 UPXZFWIIHBIJGW-UHFFFAOYSA-N 429.252 1.055 0 50 IDAA C[C@H]1CN(C(=O)c2nc3sccn3c2CN2CCN(c3ncccn3)CC2)C[C@@H](C)O1 19789178 SHCUIBFXJICMHK-IYBDPMFKSA-N 441.561 1.757 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CN(C)Cc3nonc3C)cc2OC)CC1 20254687 GHYMYQJKTGUAPM-LJQANCHMSA-N 433.553 1.396 0 50 IDAA O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)[C@H]1CC(=O)N(CCc2ccccc2)C1 225564263 XLGHAVPBTNDTNS-SFHVURJKSA-N 433.516 1.889 0 50 IDAA Cc1nc(O)cc(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 1857690627 HSQUFIYTUNBFQO-HXUWFJFHSA-N 430.480 1.901 0 50 IDAA O=C1NCCCn2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc21 1875340941 AFANBEVSKZFZJE-UHFFFAOYSA-N 434.493 1.298 0 50 IDAA CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](Oc3ccnc(C(=O)NC)c3)C2)cc1 1875341564 XSVWZUNTHVALRH-INIZCTEOSA-N 432.502 1.033 0 50 IDAA Cc1nc2n(c(=O)c1CCn1c(=O)oc3cc(S(=O)(=O)N(C)C)ccc31)CCCC2 1875346064 RNFFLGPLQRWRKR-UHFFFAOYSA-N 432.502 1.289 0 50 IDAA COc1ccc(Br)c(S(=O)(=O)NC(=O)c2cnn3ccc(CN)cc23)c1 2325852302 ZLYDBLSKMPLPJF-UHFFFAOYSA-N 439.291 1.683 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)NC4(C(=O)O)CCCCCC4)ccc3C2=O)C(=O)N1 2325896471 ZFGBUXMVWIKRKU-MRXNPFEDSA-N 427.457 1.355 0 50 IDAA CC(=O)Nc1ccc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCC(C)C)cc1 14539545 KAUVNXQPWMVPFL-UHFFFAOYSA-N 443.548 1.775 0 50 IDAA Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 15671301 PJLCNALVXRTVBM-UHFFFAOYSA-N 437.953 1.786 0 50 IDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)n1 15838384 ZJFAOUAZGHIKOU-UHFFFAOYSA-N 448.527 1.606 0 50 IDAA C[C@@H](C(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)NC2=O)CC1)N1CCOCC1 19836984 WDJSUNJHFPRRHP-GAJHUEQPSA-N 428.533 1.157 0 50 IDAA CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1 101397035 SCTSXRAQMFCZOR-PEOGOYOCSA-N 443.408 1.129 0 50 IDAA CC[C@@H](CO)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccnc(C)n3)c2)CC1 408525293 UOZDQHYSLSHRQG-KRWDZBQOSA-N 433.534 1.115 0 50 IDAA CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@H]2CCN(CC3CCCC3)C2)c1 474543824 VVARNMHXOPAZDU-SFHVURJKSA-N 436.578 1.047 0 50 IDAA O=C(CCc1cn[nH]c1)N1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 1857681676 IUQXOIRQGFTHHG-HXUWFJFHSA-N 430.480 1.779 0 50 IDAA COC(=O)c1cc(NC(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)cn1C 1875258408 HXYBLAUKKBEPLI-UHFFFAOYSA-N 437.503 1.077 0 50 IDAA CC(=O)NCCNC(=O)c1cc(NCc2cccc(C)c2)cc(S(=O)(=O)N(C)C)c1 14745536 WGJLKILFINNSAJ-UHFFFAOYSA-N 432.546 1.723 0 50 IDAA Cc1cccc(CC(=O)N2CCC([C@@]3(C)NC(=O)N(CCN4CCOCC4)C3=O)CC2)c1 23130355 UJFDYJGJYXPSSJ-XMMPIXPASA-N 442.560 1.419 0 50 IDAA CNS(=O)(=O)c1ccc(S(=O)(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)cc1 751300601 IUYQRFQOCQGBFH-HNNXBMFYSA-N 438.449 1.323 0 50 IDAA C[C@@]1(c2cccc(CNC(=O)N3CC[C@]4(C3)C(=O)Nc3ccccc34)c2)NC(=O)NC1=O 1320612080 MNVUNHDKVIHGSD-XZOQPEGZSA-N 433.468 1.547 0 50 IDAA CCCC[C@@H](NC(N)=O)C(=O)NS(=O)(=O)c1ccc(C(=O)N(CC)CC(C)(C)C)o1 1875342547 WVVJPRNLUZHNOC-CYBMUJFWSA-N 444.554 1.820 0 50 IDAA C[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)c1nc2ccccc2[nH]1 2325896298 VTCBUCCJOUWYND-KPZWWZAWSA-N 431.452 1.815 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4c5ccccc5C[C@@H]4CO)ccc3C2=O)C(=O)N1 2325901365 AZBDCXMBBYUPFF-APWZRJJASA-N 434.452 1.403 0 50 IDAA COc1cccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c1OC 15068206 LJXBPNYBYMJVJH-GOSISDBHSA-N 437.566 1.600 0 50 IDAA CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 16425468 FVWQGSBXPPILIQ-UHFFFAOYSA-N 439.515 1.331 0 50 IDAA CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 17004191 PYXZXWLFAMZVPY-BTABJRDXSA-N 447.231 1.457 0 50 IDAA CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1 19849778 JQUXUOPOXDIRPQ-UHFFFAOYSA-N 431.514 1.380 0 50 IDAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCCN4CCOCC4)c3C)ncc1CC2 20451620 NDBYSZCJDHAWJD-UHFFFAOYSA-N 448.527 1.807 0 50 IDAA C[C@]1(NC(=O)CN(Cc2nc(O)c3ccccc3n2)C[C@H]2CCCO2)CCS(=O)(=O)C1 253532374 JKIXUWUCTPKEMR-VFNWGFHPSA-N 448.545 1.010 0 50 IDAA COc1ccc([C@H]2Cn3nnc(CN4CCC(NC(=O)c5cnccn5)CC4)c3CO2)cc1 263619296 YAAPKVCSDYXDMR-JOCHJYFZSA-N 449.515 1.743 0 50 IDAA O=C(C1CC1)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCn2cccn2)C1 1857700101 MVDXYMHLHKLVHT-ZRCGQRJVSA-N 429.565 1.129 0 50 IDAA CCc1nnc(N2C[C@@H](C(=O)NCCc3csc(-c4ncccn4)n3)CC2=O)s1 1857721736 DAUAFFYMBCTSTH-NSHDSACASA-N 429.531 1.726 0 50 IDAA COCCNc1ccc(S(N)(=O)=O)cc1NC(=O)c1cc(NC(N)=O)ccc1Cl 1875351358 SWGHVWINYSVAAU-UHFFFAOYSA-N 441.897 1.789 0 50 IDAA CC(C)Oc1ncc(Br)cc1NC(=O)C(=O)N(C)CCN1CCCC1=O 2325732865 PIBWXHRZDBVFGI-UHFFFAOYSA-N 427.299 1.651 0 50 IDAA CN(Cc1ccc(F)c(F)c1)C(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325887181 XGXZOXHBPMLKDU-GOSISDBHSA-N 427.407 1.998 0 50 IDAA Cc1ccc(N2CCN(C(=O)c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cc1 2325895919 MRFSLTWAQIGNCC-NRFANRHFSA-N 446.507 1.718 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CN(C)Cc3cnccn3)cc2)CC1 11817809 PYSKCWYYXJSDLO-NRFANRHFSA-N 428.533 1.733 0 50 IDAA O=C1NCCN(C/C=C/c2ccccc2)[C@H]1CC(=O)N1CCC(N2CCSCC2)CC1 12714137 MCVBXLBLDUAMMQ-SNXGKTBFSA-N 442.629 1.930 0 50 IDAA C[C@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)C1=O 19821114 STDPNEGAYYCYAB-KRWDZBQOSA-N 427.526 1.957 0 50 IDAA COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(=O)OC)cc2)CN1Cc1ccccc1 23158812 ZUBFYNLYQOKBOS-YADHBBJMSA-N 425.529 1.969 0 50 IDAA CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](C(=O)O)[C@@H](C)O 229677316 UVELKMNWTXVIMC-ZFVVBOAOSA-N 434.493 1.804 0 50 IDAA COC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C 247902761 ZPMNAXXVSPZAGJ-IMJJTQAJSA-N 444.937 1.245 0 50 IDAA CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)N[C@@H]3CCc4nc[nH]c4C3)c2c1 461096310 GMODWVQNYRPZGO-CYBMUJFWSA-N 443.529 1.981 0 50 IDAA O=C(Nc1cnn(CC(F)(F)F)c1C1CC1)C(=O)N1CC[C@H]2CS(=O)(=O)C[C@H]2C1 1875330616 VJQHOXITKOFRGT-NWDGAFQWSA-N 434.440 1.154 0 50 IDAA NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(Cl)ccc1-c1nn[nH]n1 1875340830 ULSLNOJUAKEEER-QGZVFWFLSA-N 438.879 1.626 0 50 IDAA O=C(NCCS(=O)(=O)NC1CCCCC1)N[C@@H]1CCN(c2ccccc2F)C1=O 2325728098 YZKZXGFPEYTOHZ-MRXNPFEDSA-N 426.514 1.482 0 50 IDAA O=C1NCCN(Cc2cccc(F)c2)[C@@H]1CC(=O)N1CCCN(c2ncccn2)CC1 11661384 SMRHXLXLANSNCP-LJQANCHMSA-N 426.496 1.045 0 50 IDAA NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 19815098 AEKDHPBYUMXAPF-UHFFFAOYSA-N 434.543 1.577 0 50 IDAA CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H]2CCCN(C(C)=O)C2)ccc1OC 225429211 FLPITSLQCDUXQE-MRXNPFEDSA-N 425.551 1.714 0 50 IDAA CC(=O)N1CCN(C(=O)CCNC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccc(C)cc2)CC1 225486505 VREKFVOPOGKVES-HXUWFJFHSA-N 446.548 1.758 0 50 IDAA COCCn1cc([C@@H]2[C@H](C(=O)NC[C@@H](C)CN3CCOCC3)CC(=O)N2C(C)(C)C)cn1 239869290 CXZFREUDMVKACZ-YFVAEKQCSA-N 449.596 1.302 0 50 IDAA O=S(=O)(Cc1ccon1)N1CCN(C[C@@H](O)COc2cccc(C(F)(F)F)c2)CC1 464742167 VSHJOMDHMLDIBI-MRXNPFEDSA-N 449.451 1.581 0 50 IDAA COc1cc2c(cc1OC)CN(C1CCN(C(=O)[C@H]3CCCN(C(N)=O)C3)CC1)CC2 824619467 DGBUPYZQJHSRST-KRWDZBQOSA-N 430.549 1.844 0 50 IDAA Cc1ccc(-c2ccnc(N3C[C@@H]4[C@H](CNS(C)(=O)=O)[C@H]5CC[C@]4(C3)O5)n2)c(C)n1 1704330473 DGTBDOADNYCYDU-GMLUQMLDSA-N 429.546 1.688 0 50 IDAA CN1CCCCC[C@H]1C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857738088 QUNOLGHTLRABRU-SFHVURJKSA-N 429.565 1.700 0 50 IDAA CCc1sc(=N)[nH]c1C(=O)N1C[C@@]23CCC[C@]2(CN(C(=O)CSc2nc[nH]n2)C3)C1 1875330239 UCGWIZYVMXUHCI-OALUTQOASA-N 447.590 1.483 0 50 IDAA C[C@@H]1CN(C(=O)c2nnn(C3CC3)c2C(F)F)C[C@@H]1NC(=O)[C@H]1CCCc2ccnn21 2325829808 SOUSCKIJSJISHU-BYCMXARLSA-N 433.463 1.901 0 50 IDAA COc1cc(S(=O)(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)c(C)cc1C 13009246 VBLPPJFWXIRKBD-UHFFFAOYSA-N 428.518 1.799 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(C(=O)c4cc(F)c(F)cc4F)CCN3C2=O)cc1 14539315 ACPNWPSUXYTIMU-RBUKOAKNSA-N 447.413 1.507 0 50 IDAA CN1CCC(N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)CC1 14732343 VAYSGFGCOQZAPG-QHCPKHFHSA-N 442.604 1.823 0 50 IDAA COc1ccc(OC)c(CN2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)c1 14879886 SDOHZFARJPHOOE-UHFFFAOYSA-N 425.489 1.919 0 50 IDAA COCCNC(=O)c1c(Cc2cccc(F)c2)n(CCCN2CCOCC2)c(C)cc1=O 14998021 GYNRIWVXNIRLBB-UHFFFAOYSA-N 445.535 1.985 0 50 IDAA COC(=O)CN1CCN(c2ccc(NC(=O)Cc3ccccc3[S@@](C)=O)cc2)CC1 170610296 IXRLTUNADLHLLL-SSEXGKCCSA-N 429.542 1.900 0 50 IDAA COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3CO2)cc1 263617623 OTOGKFSURLTEBJ-IBGZPJMESA-N 437.456 1.749 0 50 IDAA O=C(NC[C@@H](c1ccccc1)c1nc[nH]n1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1468012180 VNUQCMZBMVATRN-FQEVSTJZSA-N 439.541 1.597 0 50 IDAA Oc1nc(N2CCOCC2)nc2c1CCC21CCN(c2nnnn2-c2ccccc2)CC1 1857718737 QSJIYORTXVDLAJ-UHFFFAOYSA-N 434.504 1.479 0 50 IDAA COC(=O)CN1CCC(NC(=O)[C@H]2CC(=O)N(c3nc4ccc(C)cc4s3)C2)CC1 1857732553 VWDJHBDOXRIEES-AWEZNQCLSA-N 430.530 1.711 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)cc1 900030 FKIFQIAMPRWSML-UHFFFAOYSA-N 431.514 1.865 0 50 IDAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)c3nccn3C)C2)(c2ccccc2F)C1=O 11789946 JURYMFSOKUSUCJ-IQMFZBJNSA-N 440.475 1.697 0 50 IDAA COC(=O)[C@H](CCSC)NC(=O)CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1 14997005 RQAPUFMTHOYJHN-YCRPNKLZSA-N 436.530 1.798 0 50 IDAA O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H]1CC(=O)N(Cc2ccccn2)C1 952977561 IXFVQWWXEKDMFU-KRWDZBQOSA-N 442.541 1.400 0 50 IDAA CNC(=O)C1(NC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)CCCCC1 1875253712 IADUVEMAKBUSLT-UHFFFAOYSA-N 433.505 1.112 0 50 IDAA Cc1ncc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c(O)n1 1875259283 GBFCVUGOOPSMQZ-UHFFFAOYSA-N 426.445 1.486 0 50 IDAA O=C1CN(Cc2cccnc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 1875265453 YSUYJNSQUWAEPU-DLBZAZTESA-N 436.331 1.859 0 50 IDAA Cc1ccc2c(C(=O)NCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)n[nH]c2c1 2325896185 SMPKSRWRRQQNAP-SFHVURJKSA-N 431.452 1.562 0 50 IDAA Cc1cc(=O)oc2cc(OCC(=O)N[C@H](C)C(=O)N[C@H](C(=O)O)c3ccccc3)ccc12 207124090 QHHBVIGRDJSDLL-SZNDQCEHSA-N 438.436 1.927 0 50 IDAA CC[C@H](C)N1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 245327357 OPNZIEVNEBUACP-DYXJXGRVSA-N 436.306 1.349 0 50 IDAA CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[C@H]4[C@H](C(F)(F)F)[C@@H]43)cc2)CC1 252666129 AOTLZFKNAGUPTO-YESZJQIVSA-N 445.463 1.562 0 50 IDAA Cc1csc(=O)n1CCC(=O)NS(=O)(=O)c1cnc(Cl)c(Br)c1 253424718 KBCNGXZEAOVTPM-UHFFFAOYSA-N 440.728 1.924 0 50 IDAA CSCC(=O)N1C[C@H]2CN(C(=O)c3csc(Cc4ccccc4)n3)C[C@]2(CO)C1 1772701511 QLZPBOANPMVKOT-KKSFZXQISA-N 431.583 1.990 0 50 IDAA CCOc1cccc(N2C(=O)C[C@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)c1 1066402 MQUKBURVDUFVCO-IBGZPJMESA-N 428.533 1.523 0 50 IDAA O=C(C[C@@H]1C(=O)NCCN1CCCc1ccccc1)NCc1nnc(-c2ccccc2)[nH]1 12480439 IFUWGYOIFUNZRZ-HXUWFJFHSA-N 432.528 1.911 0 50 IDAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CCN(C)C)c(=O)n2-c1ccccc1OC 20215559 FPQWRXIGYZFJHP-UHFFFAOYSA-N 438.484 1.782 0 50 IDAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3cnc4ccccn4c3=O)CC2)O1)c1ccco1 1506404068 VCUUHEMFGNGMQD-INIZCTEOSA-N 436.468 1.871 0 50 IDAA CC(C)N1CCN2C(=O)[C@H](NS(=O)(=O)c3cccc4c(N(C)C)cccc34)C[C@@H]2C1 1875267140 LHMCQLGFLLBZDZ-VQIMIIECSA-N 430.574 1.878 0 50 IDAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)c2ccccc2)cc1 864192 JPDBIVZUEGUBKQ-KRWDZBQOSA-N 431.514 1.882 0 50 IDAA CCn1ncc(Cl)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 2732820 XDMDNKXNHBDDAH-ZDUSSCGKSA-N 428.946 1.315 0 50 IDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2cccc(C)n2)CC1=O 14533389 PIVFACYIDMMTOC-SFHVURJKSA-N 426.473 1.218 0 50 IDAA C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O 15449251 JDOZJEUDSLGTLU-BULBTXNYSA-N 440.429 1.675 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CN(C)CCc3cnn(C)c3)cc2OC)CC1 22919170 RHVQIJAWBFIYBB-QFIPXVFZSA-N 445.608 1.480 0 50 IDAA COC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 44075566 AXUXNCRKZCBMKR-CWLGOENISA-N 426.443 1.472 0 50 IDAA Cc1cc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)nc(N2CCOCC2)n1 65364464 NLLXENBIOLWKOL-UHFFFAOYSA-N 431.562 1.749 0 50 IDAA Cc1cc(NC(=O)CCCC[C@@H]2[C@H]3NC(=O)N[C@H]3CS2(=O)=O)ccc1N1CCCC1 241367997 MJEMYWQKLIODEE-HQRMLTQVSA-N 434.562 1.941 0 50 IDAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1C[C@H]1CCCO1 253487809 QWTPFGWYUWQUJX-OEDYICQPSA-N 431.492 1.829 0 50 IDAA COc1nc(-c2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)sc1C 1875355465 KXCJGQLQVBOQGE-HNNXBMFYSA-N 438.469 1.469 0 50 IDAA O=C(NC[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cnn(-c2ncc(Cl)cc2Cl)c1 2325744390 XFJLUZPQENBVLD-VIFPVBQESA-N 432.289 1.064 0 50 IDAA O=C(CCn1nnnc1CN1CCOCC1)N1CCC[C@H]1c1nc2ccccc2s1 20542090 ASPLMZUYWZEHPB-INIZCTEOSA-N 427.534 1.869 0 50 IDAA O=C1CC[C@@H](C(=O)N2CCC(OCc3ccccc3)CC2)CN1CCN1CCOCC1 20782581 XEZJHPDTXCSLDH-OAQYLSRUSA-N 429.561 1.765 0 50 IDAA O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1 118417658 IXZOHGPZAQLIBH-NRFANRHFSA-N 449.507 1.859 0 50 IDAA investigational COC(=O)C1(NC(=O)c2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)CCS(=O)(=O)CC1 241170952 KDBWAJVOTHJVRM-HZPDHXFCSA-N 438.546 1.146 0 50 IDAA Cn1cc([C@@H](O)C2CCN(C(=O)NC3CC(C)(c4ccccc4)C3)CC2)c(=O)n(C)c1=O 1875252655 MJRWQYWISFKJOJ-WLBKGHODSA-N 440.544 1.659 0 50 IDAA COc1ccc2c(c1)CN(C(=O)c1cccc3c1CN([C@@H]1CCC(=O)NC1=O)C3=O)CC2 2325886985 PQGMAOCCGXWLHK-HXUWFJFHSA-N 433.464 1.655 0 50 IDAA COc1cnc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)CCn3cncn3)CC2)c(F)c1 2332239016 UBTHOFHCNVXXFB-PMERELPUSA-N 438.485 1.140 0 50 IDAA Nc1cc(C(=O)N2CC3(CCOCC3)C[C@H]2CNC(=O)c2cnnc(O)c2)ccc1Cl 2332239519 CPAGYVQJVPLBIJ-HNNXBMFYSA-N 445.907 1.859 0 50 IDAA COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CSCc4ccccc4)C(=O)N3C2)cc1 14536975 VZADZLYAEAVRNS-IHPCNDPISA-N 439.537 1.826 0 50 IDAA O=C1CN(C(=O)c2ccc(=O)[nH]c2)C[C@@H](OCc2ccccc2)CN1Cc1cccnc1 14741395 MZAUGTZNAMAQSF-NRFANRHFSA-N 432.480 1.840 0 50 IDAA COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2COC)(c2ccccc2OC)C1=O 14884931 HZPWRVUWHTZVPI-SBUREZEXSA-N 432.517 1.756 0 50 IDAA CCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 20324752 RPDPLBWHGCMWJU-UHFFFAOYSA-N 438.576 1.942 0 50 IDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(Cc1ccc(C)o1)CC2 23338930 BHTRAFPNEUUGNK-UHFFFAOYSA-N 427.461 1.438 0 50 IDAA Cc1cn2nnc(C(=O)N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)c2c(=O)[nH]1 169768920 AQWAHCAGHPSBHT-UHFFFAOYSA-N 428.880 1.548 0 50 IDAA CCN1CCN(c2nc3ncn(C[C@H](O)COc4cccc(C)c4)c(=O)c3s2)CC1 225660304 RVPBORNSBRAGJG-INIZCTEOSA-N 429.546 1.743 0 50 IDAA CC(C)N1C[C@H](OCc2ccc(F)cc2)CN(C(=O)c2nc3ncccn3n2)CC1=O 14537688 OSKMKSBNAKLLOX-QGZVFWFLSA-N 426.452 1.542 0 50 IDAA O=C(NCCCN1CCOCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 20715471 LEENASBYGACBFJ-UHFFFAOYSA-N 441.458 1.198 0 50 IDAA O=C1NCCN(Cc2ccc(F)cc2Cl)[C@@H]1CC(=O)N1CCN(c2ccncc2)CC1 55089135 FFGSLELQCCRMFG-HXUWFJFHSA-N 445.926 1.913 0 50 IDAA O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 72115408 XRFZHCNCQPGTPT-UHFFFAOYSA-N 426.477 1.439 0 50 IDAA O=C(CCn1ccc2c(cnc3ccnn32)c1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 230277710 BWVKQZMJBLIHKD-CVEARBPZSA-N 430.468 1.242 0 50 IDAA biogenic CCc1c(C(=O)N2CCC[C@@H]2CNC(=O)[C@H]2Cc3cc(F)cc(F)c3O2)nnn1CC 2325829041 YWIWAUBCRKDEMZ-RHSMWYFYSA-N 433.459 1.863 0 50 IDAA O=C(O)CCC1CCN(C(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325896694 DPPMQOPEQMAIGA-QGZVFWFLSA-N 427.457 1.165 0 50 IDAA Cc1nn(C)c(C)c1CN(C(=O)C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1)C1CC1 14962459 PSTQRLODHDELQZ-QHCPKHFHSA-N 435.572 1.886 0 50 IDAA CN1CCN(S(=O)(=O)Cc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)CC1 67604720 MLPIVOHNCNTFTB-UHFFFAOYSA-N 428.514 1.363 0 50 IDAA O=C(O)CCNC(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 170671310 RAJAOQPWSSSIQQ-UHFFFAOYSA-N 426.878 1.902 0 50 IDAA Cc1c(Sc2nnc([C@H]3CCS(=O)(=O)C3)n2C)nn2c(C(F)(F)F)nnc2c1C 1319747152 GFDACCXDTZFDRE-VIFPVBQESA-N 447.468 1.942 0 50 IDAA C[C@H](O)CN1CCCN(C(=O)Nc2ccc(S(=O)(=O)C[C@H]3CCOC3)cc2)CC1 2325829830 SYWOTTVTGFJOBS-IRXDYDNUSA-N 425.551 1.417 0 50 IDAA C/C=C(\C)CN1CCc2c(C(=O)N3CCCC[C@@H]3C(=O)OC)c(OC)cc(=O)n2CC1 12133546 OCONGDYIXPAZHD-BDSVNUEJSA-N 431.533 1.849 0 50 IDAA C[C@@H]1CN(C(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)CCN1C 14960922 QJNKJKKFOVKCFX-CQSZACIVSA-N 429.970 1.919 0 50 IDAA Cc1cc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3Cc3ccccc3F)CC2)cc(C)n1 15073964 NGCZAGYTOGYLSM-QFIPXVFZSA-N 439.535 1.877 0 50 IDAA COCCCn1c(CN2CCN(CCOC)CC2)cnc1S(=O)(=O)C1CCCC1 20601599 HTIRDAAPKQHLSX-UHFFFAOYSA-N 428.599 1.400 0 50 IDAA CCCCOCCOC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1 95918105 VRQJWDNJZDDLNB-QGZVFWFLSA-N 428.555 1.265 0 50 IDAA CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 248086738 SEHBEXPIHLFLJI-FVCZOJIISA-N 447.601 1.946 0 50 IDAA biogenic O=C1C[C@H]2CCCCN2CCCN(C(=O)c2cnc3ccccn3c2=O)CCCCN1 2100533611 AWZMEEMWOSMXBF-GOSISDBHSA-N 425.533 1.681 0 50 IDAA Cc1cc(O)ccc1-n1c(=O)c2cc3c(=O)n(-c4ccc(O)cc4C)c(=O)c3cc2c1=O 861822 RYXPSGXVPQZGEF-UHFFFAOYSA-N 428.400 1.919 0 50 IDAA COc1ccc(CNCCN2CCNC2=O)cc1OC[C@H](O)CN(C)Cc1ccccc1 12760758 ODEHKRFKLWMUPU-OAQYLSRUSA-N 442.560 1.682 0 50 IDAA Cc1c2cnn(CC(=O)NCCN3CCOCC3)c(=O)c2c(C)n1Cc1ccc(F)cc1 15941273 OYVIZBVJEFCWOO-UHFFFAOYSA-N 441.507 1.451 0 50 IDAA COc1cccc(C(=O)NCCc2nnc(SCCN3CCOCC3)n2C)c1OC 19811917 UMGYRYDNNXKJDB-UHFFFAOYSA-N 435.550 1.229 0 50 IDAA CCOC(=O)N1CCN([C@H]2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)CC1 19883336 FHPVHFBTXDJJRN-SFHVURJKSA-N 437.562 1.616 0 50 IDAA C[C@H]1CN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)CCN1C 20599211 KRVIOXVTIXKQKF-UQBPGWFLSA-N 434.540 1.874 0 50 IDAA COc1ccc(CNCC2CCN(C(C)C)CC2)cc1OC[C@@H](O)CN1CCN(C)CC1 23375195 LCNYWXXJWOZMNU-QHCPKHFHSA-N 448.652 1.892 0 50 IDAA CC1(C)OC(=O)C(=C2[C@@H]3[C@@H]4C(=C5C(=O)OC(C)(C)OC5=O)[C@@H]5[C@@H]2[C@H]2[C@@H]5[C@@H]4C[C@@H]32)C(=O)O1 239358431 NGQONMCYYIFSHF-YMIOKWHTSA-N 426.421 1.640 0 50 IDAA CC[C@H](C)N1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 245327361 OPNZIEVNEBUACP-NDMNPWGDSA-N 436.306 1.349 0 50 IDAA CC(C)(C)C[C@H]1CN(C(=O)c2sccc2S(=O)(=O)N2CCOCC2)C[C@@H]1CO 1857527323 IRFJNVGXYMZLJC-LSDHHAIUSA-N 430.592 1.886 0 50 IDAA CC(C)n1cc(C(=O)N2CCO[C@@H](CN3CCCN(C)CC3)[C@@H]2c2cnn(C)c2)cn1 1857722233 SIDOVEZSTBFGSJ-SFTDATJTSA-N 429.569 1.417 0 50 IDAA CN(Cc1nc(C2CCCC2)no1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 1875345697 GKHOBGSHKBAGHG-UHFFFAOYSA-N 433.490 1.099 0 50 IDAA Cc1ccccc1Cn1c(=O)c2c(nc3n(CCOCCO)c(C)c(C)n23)n(C)c1=O 10233639 DTOTZKBNGVGENJ-UHFFFAOYSA-N 425.489 1.132 0 50 IDAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)CC2CC2)CC3)c1 12212726 AQHUYVVHXAPDBJ-UHFFFAOYSA-N 439.512 1.980 0 50 IDAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)N(C)c1ccccc1)c(=O)n2C 12410713 DHENXSAVDXOMGF-UHFFFAOYSA-N 436.468 1.812 0 50 IDAA O=C(COc1ccccc1)NCc1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2 14886482 STCLIOQYZISUEF-UHFFFAOYSA-N 449.511 1.803 0 50 IDAA CN(C[C@@H](O)COc1cccc(CN2CCN(CCC(N)=O)CC2)c1)C1CCCCC1 20481690 LRYPOWCDVGXBEY-JOCHJYFZSA-N 432.609 1.684 0 50 IDAA CC[C@](C)(C(=O)Nc1ccc(OC)cc1)N(Cc1ccco1)C(=O)Cn1nnnc1N 973903 LESJINSWEXDALE-HXUWFJFHSA-N 427.465 1.693 0 50 IDAA COc1ccccc1N(C[C@@H](O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccccc1 1212999 DYXCDYJNUAKKIV-HNNXBMFYSA-N 447.513 1.582 0 50 IDAA COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N3)cc1 2863664 YXXBMHYZFHIKEB-SFHVURJKSA-N 440.378 1.406 0 50 IDAA COc1ccccc1/C=C(/NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)NCC(=O)O 4256712 PSCZPMRTCILKLK-OQLLNIDSSA-N 444.440 1.693 0 50 IDAA biogenic CN(C)S(=O)(=O)c1cc(NCc2ccco2)cc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1 14731608 APDLMVGDHAXBEX-CQSZACIVSA-N 434.518 1.480 0 50 IDAA CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc(C(N)=O)c1C 36135204 RALDGVSPWXCGOJ-UHFFFAOYSA-N 448.501 1.322 0 50 IDAA COc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O 149538858 MOSMLVZNRGURDI-BZNIZROVSA-N 433.411 1.656 0 50 IDAA in-vitro CCOC(=O)C1=NO[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCc5ccc(OC)c(OC)c5)C(=O)[C@H]43)[C@@H]12 169301383 DWNHDAZTKYKHER-GHYLNWKVSA-N 442.468 1.431 0 50 IDAA COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCc2noc(-c3cccc(F)c3)n2)c1 170619800 AVMWFXDKSWYNET-UHFFFAOYSA-N 449.416 1.927 0 50 IDAA CCCNC(=O)CN1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 263617421 NSPJMYJDXFKQGT-GOSISDBHSA-N 446.939 1.487 0 50 IDAA O=C(NC[C@]12COCCN1C(=O)COC2)c1cccc(S(=O)(=O)Cc2ccccc2)c1 1462240264 ODNAYZXCHPLJIV-JOCHJYFZSA-N 444.509 1.018 0 50 IDAA N=c1ccc(C(=O)N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CC3)C2)c[nH]1 2100537492 OJUJMAAWRSYTFY-HFJQGTKSSA-N 427.549 1.106 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)Nc4ccccc4F)CN3C2=O)cc1 14753615 FYFGMVGLXHDCQS-JVPBZIDWSA-N 426.448 1.666 0 50 IDAA COc1ccc(N2C[C@H](C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2=O)c(OC)c1 230276702 VGECYQHBVBLCSV-IXDOHACOSA-N 437.496 1.864 0 50 IDAA biogenic O=C(NC1CC1)c1cn([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)cc3F)CC2)nn1 244898862 ZCYVUNRBEZZEAH-OKILXGFUSA-N 425.461 1.911 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952892244 FYDXXPVAXZXJLG-CQSZACIVSA-N 429.384 1.155 0 50 IDAA NC(=O)c1ccc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CC3)C2)nc1 1857671853 UBVNWYZPGQTXMI-HFJQGTKSSA-N 427.549 1.157 0 50 IDAA CCn1c(=O)c(NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nc2ccccc21 2325897810 JSIFFOXHWNNVEG-LJQANCHMSA-N 445.479 1.790 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)OC4CN(c5ccccc5)C4)cc3C2=O)C(=O)N1 2325901232 YYVOOSHNSRJANC-FQEVSTJZSA-N 448.479 1.563 0 50 IDAA COc1ccccc1N1CCN(C(=O)CN(CCc2ccccc2)S(C)(=O)=O)CC1 687719 DSPZRGZJOSIPEG-UHFFFAOYSA-N 431.558 1.848 0 50 IDAA CC(C)N1CCC(N2CCN(Cc3cnc(N4CCOCC4)s3)C[C@@H]2CCO)CC1 19731855 KJBNKBGVOTYFML-FQEVSTJZSA-N 437.654 1.721 0 50 IDAA CC1(C)O[C@@H]2O[C@H]([C@@H](O)CNC(=O)c3ccccc3)[C@@H](NC(=O)c3ccccc3)[C@@H]2O1 25691937 UEDFTTNMYCEQLI-TZDBLYRBSA-N 426.469 1.452 0 50 IDAA O=C(N[C@@H]1CCS(=O)(=O)c2ccccc21)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 729284322 SJXJZQUQYPXCLS-QRQLOZEOSA-N 444.509 1.793 0 50 IDAA COc1cccc2c1O[C@@H](C(=O)N1CCCN(C(=O)c3nnn(C)c3C(F)F)CC1)C2 2325828117 ZGUUOOVUWFDRIC-CQSZACIVSA-N 435.431 1.440 0 50 IDAA CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1Cl 824780 RTTGXAQBAYCWGI-JTQLQIEISA-N 428.276 1.236 0 50 IDAA biogenic NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)CN2C1=O 14732134 VWIPYSGMABBLFM-KKUMJFAQSA-N 427.427 1.424 0 50 IDAA O=c1n(OCc2ccccc2)c(=O)n(OCc2ccccc2)c(=O)n1OCc1ccccc1 15079922 GRBHFFGNOHWAFH-UHFFFAOYSA-N 447.447 1.058 0 50 IDAA CCOc1cc(CN2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)ccc1O 20779628 ZGNXUVMOUGLRFD-UHFFFAOYSA-N 436.516 1.808 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)c(C)c1 33318506 AJDCFLRVMWONNU-UHFFFAOYSA-N 444.605 1.665 0 50 IDAA CN(Cc1ncnn1CC(F)F)C(=O)c1cc2c(cc1Br)NC(=O)CO2 428837412 FCNVWLNFAZTYRJ-UHFFFAOYSA-N 430.209 1.909 0 50 IDAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ccn(C)n4)cn1c23 888103852 DTTVYBQKVLZKGG-ZDUSSCGKSA-N 440.479 1.832 0 50 IDAA NS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H]2[C@H]3Cc4c(Br)cccc4[C@@H]32)c1 1309742312 NAPULBBUXFXXMZ-CWRNSKLLSA-N 443.344 1.713 0 50 IDAA C/C=C1/CN2[C@@H]3C[C@@]45c6ccc(O)cc6N[C@]4(O3)[C@H]2C[C@H]1[C@]5(COC(C)=O)C(=O)OC 1772820060 CLKVTWIYTILMIO-BHWWCLPCSA-N 426.469 1.885 0 50 IDAA CN(CC(=O)N1CC=C[C@@H](NC(=O)[C@H]2Cc3ccccc3O2)C1)C(=O)c1cccs1 1875338538 AZAZLNJMNUBKJA-SJLPKXTDSA-N 425.510 1.707 0 50 IDAA O=C(Cn1nc2n(c(=O)c1=O)CCC2)N1CCC(Cc2nc3ccc(F)cc3o2)CC1 1875359771 PMHOOSVHUZZOSJ-UHFFFAOYSA-N 427.436 1.113 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)N4CCCC[C@@H]4C4CCNCC4)cc3C2=O)C(=O)N1 2325896664 CXMIBRIWOJWQAN-WOJBJXKFSA-N 438.528 1.442 0 50 IDAA C[C@@H](CS(C)(=O)=O)C(=O)N1CCC([S@@](C)(=O)=NC(=O)CCc2cscn2)CC1 2332238471 AOYSWISJUFPUCP-CFJPQMKISA-N 449.620 1.372 0 50 IDAA O=C(O)/C=C/C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 18084470 IDMQRVXGXLPBMG-KXPUMZMLSA-N 440.383 1.856 0 50 IDAA COC(=O)C1=C(C(=O)OC)N2C=CC=C[C@@]2(c2ccccc2)C(C(=O)OC)=C1C(=O)OC 252489197 JKGMSPFWGUCRDW-HSZRJFAPSA-N 439.420 1.524 0 50 IDAA COc1ccc(CN2CCC(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1 263585737 LVPMTMUSYKBGNY-NRFANRHFSA-N 436.512 1.917 0 50 IDAA biogenic O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1CN1CCC(O)CC1 461747938 GOZQDIQHLYMYJA-UHFFFAOYSA-N 425.485 1.418 0 50 IDAA Cc1nccn1CC[C@H]1CCCCN1S(=O)(=O)c1ccc2nc(O)n(C)c(=O)c2c1 952873368 VORPYUMAJIHZDA-OAHLLOKOSA-N 431.518 1.778 0 50 IDAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCCS(N)(=O)=O)OCO4)cc1 1857526674 RPWZDBAQKLYSTL-UHFFFAOYSA-N 432.454 1.784 0 50 IDAA O=C(NCc1ccc(-n2cncn2)cc1)[C@@H]1C[C@H]1C(=O)NCc1ccc(-n2cncn2)cc1 2325699940 OIHMBJYWANTTTA-NHCUHLMSSA-N 442.483 1.417 0 50 IDAA C[C@H](NC(=O)C1CCC1)C(=O)N[C@H]1CCSC12CN(C(=O)c1cccc3nc[nH]c13)C2 2325823724 BRINUDKVXOLFOW-GUYCJALGSA-N 441.557 1.684 0 50 IDAA COc1ccc(N2C(=O)[C@@H](CC(N)=O)N(NC(=O)c3cccc(OC)c3)C2=S)cc1 1109138 NRJSABLKSMYZMF-MRXNPFEDSA-N 428.470 1.226 0 50 IDAA COc1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1 14993403 UTANVYQHAYXUJC-IBGZPJMESA-N 437.566 1.600 0 50 IDAA Cc1ccnc(-c2n[nH]c([C@@H](C)NC(=O)CCc3c(C)nc4c(C(N)=O)cnn4c3C)n2)c1 225644187 CQIQJOOPRYOUFL-CYBMUJFWSA-N 447.503 1.744 0 50 IDAA COc1ccc(CCNS(=O)(=O)c2c3c(c(OC)c4c2OCO4)C(=O)N(C)CC3)cc1 263586275 RZUKZQCBMNWWDY-UHFFFAOYSA-N 448.497 1.582 0 50 IDAA biogenic COc1ccc(Cc2[nH][nH]c(=O)c2[C@@H](CC(N)=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 263588720 XTASJRKSUWAFRB-INIZCTEOSA-N 435.484 1.500 0 50 IDAA COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)Cc1nc(C)n[nH]1)CCO2 299763984 ZZENBLMNXKESJI-GOSISDBHSA-N 427.505 1.604 0 50 IDAA NS(=O)(=O)c1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2)cc1 2814891 VJHBWCVFAIRRGI-UHFFFAOYSA-N 432.483 1.316 0 50 IDAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C)O[C@H](C)C3)C2)cc1 9086712 UVZSKYMVEDYOFL-OWCLPIDISA-N 439.534 1.901 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2ccccc2-n2cncn2)cc1C 11999677 CYMHAPLMLIAUKQ-OAQYLSRUSA-N 448.527 1.591 0 50 IDAA Cc1cnccc1CNC(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1 12434883 GLZXPMIOTDUAJU-UHFFFAOYSA-N 432.546 1.970 0 50 IDAA CCc1cc(CC)n(-c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2CC)n1 12518907 ZUVSVRYZFYVSCE-UHFFFAOYSA-N 427.553 1.713 0 50 IDAA O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1Cc1cccnc1)[C@H]1C(=O)N(Cc2cccnc2)C(=O)[C@H]31 239378407 OROWPZZWTYLNEV-RKGSWTEASA-N 428.448 1.195 0 50 IDAA CCS[C@H](C)c1noc(CN(C)S(=O)(=O)c2cnc3c(c2)c(O)nc(=O)n3C)n1 481081031 YRIYVKPKBYYRBV-SECBINFHSA-N 440.507 1.052 0 50 IDAA CN1CCc2c(CNC(=O)CCS(=O)(=O)c3ccccc3)c3c(c(O)c2C1=O)OCO3 827819972 ROIIOQFYBMWBLK-UHFFFAOYSA-N 446.481 1.229 0 50 IDAA biogenic Cc1nnnn1Cc1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1 827968449 ZVQAIRWSIOJMLZ-UHFFFAOYSA-N 436.472 1.520 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@@H]4C(=O)O)ccc3C2=O)C(=O)N1 2325895485 BKIYSRVIMFUGBI-UYAOXDASSA-N 447.447 1.272 0 50 IDAA Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1 4240236 RYHLUZMBVLFVPG-AWEZNQCLSA-N 442.538 1.946 0 50 IDAA in-vitro COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)cc1NC(C)=O 17333510 UFKRMQILWLNGHY-UHFFFAOYSA-N 433.530 1.964 0 50 IDAA CC(C)[C@H](C(=O)N1CC[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C1)N1CCCS1(=O)=O 252480166 BXEIAYAWZFPJLY-YESZJQIVSA-N 429.583 1.904 0 50 IDAA Cn1ccnc1[C@H](O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 772572857 HACDAKNAKJOFDM-LJQANCHMSA-N 448.545 1.027 0 50 IDAA CCOC(=O)[C@H](NC(=O)[C@@H]1Nc2ccccc2S(=O)(=O)N1)c1ccc(OC)c(F)c1 775223242 UPZSUUUICBZMTD-IAGOWNOFSA-N 437.449 1.285 0 50 IDAA CC[C@H](NC(C)=O)C(=O)N1CC[C@H]([C@H]2CCN(C(=O)c3ncnc4ccsc34)C2)C1 1875362265 YNBNBKMVRSSDNS-JYJNAYRXSA-N 429.546 1.917 0 50 IDAA O=C(N[C@]1(C(=O)O)CCS(=O)(=O)C1)[C@@H]1C[C@]12CCc1cc(Br)ccc12 2325851693 GRDRRHVWVXHOBO-RRQGHBQHSA-N 428.304 1.411 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 1069597 XRGXXKICJHFCDA-UHFFFAOYSA-N 444.579 1.072 0 50 IDAA COC(=O)C[C@@H](NC(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1)C(=O)OC 11880287 ZGPHVIHHYNXKPL-IIBYNOLFSA-N 436.530 1.601 0 50 IDAA O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4ccccc4F)c3)C[C@@H]12 14540273 YIZVUFZBSIZZBF-WEYGHZABSA-N 449.486 1.517 0 50 IDAA CCn1ccnc1CN(C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCCN(C)CC2)c1 20538904 LVTOHYIOMZKDRS-NRFANRHFSA-N 445.608 1.921 0 50 IDAA O=C1O[C@@H](C(=O)NCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)Cc2ccccc21 170608661 CGAQVGJHYGTOIV-LJQANCHMSA-N 427.888 1.887 0 50 IDAA Cn1ccnc1[C@@H](O)C1CCN(C[C@@H]2CCCN(C(=O)CNC(=O)OC(C)(C)C)C2)CC1 240225340 DHGZNKRWJPJXRD-PXNSSMCTSA-N 449.596 1.929 0 50 IDAA COc1ccc(OC[C@@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)[nH]c(=O)n3C)cc1 629413 BNRHZAXVXKOASA-ZDUSSCGKSA-N 441.444 1.077 0 50 IDAA CN(C[C@H](O)COc1cccc(CN2CCN(CCC(N)=O)CC2)c1)C1CCCCC1 20481693 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O=C(NC[C@@]12COCCN1C(=O)COC2)c1cccc(S(=O)(=O)Cc2ccccc2)c1 1462240276 ODNAYZXCHPLJIV-QFIPXVFZSA-N 444.509 1.018 0 50 IDAA CCn1cc(CNC(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)cn1 11711161 FHLFDLXKGAEPEU-UHFFFAOYSA-N 435.550 1.483 0 50 IDAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1cccnc1)CC2 14531027 WGQLPJFOHRXVKE-IBGZPJMESA-N 426.565 1.697 0 50 IDAA Cc1cc(N2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc(N2CCOCC2)n1 65363780 SHEBPORAWKRWIM-UHFFFAOYSA-N 426.477 1.704 0 50 IDAA COCCCNC(=O)NC1CCN(Cc2nnn3c2CO[C@H](c2cccc(F)c2)C3)CC1 263615985 GJAPHELQLUNNGB-NRFANRHFSA-N 446.527 1.989 0 50 IDAA COc1cc(NC(=O)C(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@H]2CO)cc(OC)c1 441159296 ZAPCYZBNNUQKLY-LAUBAEHRSA-N 427.501 1.642 0 50 IDAA C[C@](O)(CN1Cc2ccccc2C1=O)c1nc(-c2cccc([C@]3(C)NC(=O)NC3=O)c2)no1 810287435 SPHIICLYOOYTHB-GOTSBHOMSA-N 447.451 1.655 0 50 IDAA O=C(O)[C@@H](c1cccc(-c2ccccc2)c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 1506426970 KHUMPXWBYGJORV-OAQYLSRUSA-N 445.541 1.674 0 50 IDAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2cnc3cccnn23)CCCN1 1875242358 ONPOICPYGZERPQ-IBGZPJMESA-N 448.527 1.762 0 50 IDAA CCc1cnc(N2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(C(=O)NCCCO)C2)nc1 2100477905 IHLNWTBKDXAWEY-TXTKFYIRSA-N 431.581 1.235 0 50 IDAA Cc1cc(C)nc(-n2[nH]c(=NC(=O)C(=O)N3CCO[C@@H](c4cccc(O)c4)C3)cc2C)n1 2325720762 ZQSWAUIYGVIECI-GOSISDBHSA-N 436.472 1.254 0 50 IDAA C[C@@H](c1ccccc1)n1ccc(=NC(=O)C(=O)NCc2ccc(CN3CCNC3=O)cc2)[nH]1 2325872869 PZQGLIKUEIYSQE-KRWDZBQOSA-N 446.511 1.694 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@@H]4COC[C@H]4C4CC4)cc3C2=O)C(=O)N1 2325901142 VREDWAGFEPELLU-OKZBNKHCSA-N 427.457 1.099 0 50 IDAA CN1N=C(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)CCC1=O 11817489 PSLGJNLUMHJPPY-SFHVURJKSA-N 440.548 1.357 0 50 IDAA CO[C@@H](C(=O)N1CCc2nnc(CNC(=O)COc3ccccc3)n2CC1)c1ccccc1 15007861 VXOLYFFGAZGCTI-HSZRJFAPSA-N 449.511 1.746 0 50 IDAA COCc1c(C(=O)NCCN2CCOCC2)cnn1-c1nccc(-c2ccccc2F)n1 20137003 DZIVFKKRGUPADK-UHFFFAOYSA-N 440.479 1.677 0 50 IDAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(CC(F)F)CC1 241466179 NVHDCBLNIQGDPH-AWEZNQCLSA-N 437.896 1.139 0 50 IDAA O=C(NC[C@@H]1Cc2ccccc2CN1C(=O)/C=C/c1cn[nH]c1)c1cn2cc[nH]c(=O)c2n1 1875360273 DGDAJDWVOJOTPU-QWNKOJSDSA-N 443.467 1.142 0 50 IDAA CC(C)n1ccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@]2(CO)CCCO2)n1 2325861303 MACHDMSMPASXDT-KJXAQDMKSA-N 426.517 1.446 0 50 IDAA Cn1c(=O)c2c(nc(N3CCCCC3)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O 626085 GHFDZKIMPKUUQG-HNNXBMFYSA-N 447.923 1.517 0 50 IDAA COc1ccc(-n2c(CCNC(=O)c3cnc4ccccn4c3=O)nnc2SC)cc1 12025942 WJPJZQCTRNJLAB-UHFFFAOYSA-N 436.497 1.978 0 50 IDAA NC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)CC1 12459053 HUPOOSLLFQWLPD-QHCPKHFHSA-N 448.567 1.733 0 50 IDAA COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)CCn3cncn3)CC2=O)c1 14535375 XFWMXKMUOKSFET-FQEVSTJZSA-N 427.505 1.343 0 50 IDAA COc1ccc(CNCC2CCN(C(C)C)CC2)cc1OC[C@H](O)CN1CCN(C)CC1 23375196 LCNYWXXJWOZMNU-HSZRJFAPSA-N 448.652 1.892 0 50 IDAA COC(=O)[C@H](CS(=O)(=O)NC[C@H](c1ccc(C)o1)N1CCOCC1)c1ccccc1 170603701 SOHXCDIRPFKHMN-RTBURBONSA-N 436.530 1.838 0 50 IDAA CSCC[C@@H](CO)NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 253413963 WCNUTESGURWCEK-JQWIXIFHSA-N 441.351 1.909 0 50 IDAA COc1ccc([C@H](CC(=O)NCCS(N)(=O)=O)c2ccc3cccnc3c2O)cc1 1857526929 RDHNENSKEJZSHZ-SFHVURJKSA-N 429.498 1.876 0 50 IDAA Cc1cc(CN2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(C(=O)NCc3ncon3)C2)on1 1857678266 KWZRNRKYAQROTM-JBYIUTFZSA-N 444.536 1.375 0 50 IDAA CN1CCCC[C@H]1CC(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857717139 MSQXHPOARWYGOR-KRWDZBQOSA-N 429.565 1.700 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc3C2=O)C(=O)N1 2325896240 UXRXCLWQPLCDCN-DCGLDWPTSA-N 427.457 1.068 0 50 IDAA CC1(C)CCN(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325896598 AUBPZUFYDRIACY-MRXNPFEDSA-N 434.518 1.226 0 50 IDAA C[C@H](CC(=O)N1CCC([S@@](C)(=O)=NC(=O)Cn2nnc(C3CC3)n2)CC1)n1cccn1 2332239151 YKTJSVRTVOGEGH-JKGBWWFKSA-N 448.553 1.014 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCN2CCCCC2)c1OC 12717274 SDKMPVLTZAYAGG-IBGZPJMESA-N 432.565 1.339 0 50 IDAA COC(=O)CN1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14743234 AMTHENSSZRKZIB-UHFFFAOYSA-N 426.517 1.519 0 50 IDAA CO[C@@H](C(=O)N1CCc2nnc(CNC(=O)CCc3cccnc3)n2CC1)c1ccccc1 14995576 XXKXBBFCIDRLKT-HSZRJFAPSA-N 448.527 1.695 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(Cc3csc(C)n3)CC2)o1 20449509 HDYBPEVIKDLNQQ-IBGZPJMESA-N 431.562 1.388 0 50 IDAA COc1ccc(NC(=O)N2CCN(c3ccnc(N4CCOCC4)n3)CC2)c(OC)c1 72116101 ATKPIOXYMXURQN-UHFFFAOYSA-N 428.493 1.685 0 50 IDAA COc1cc(NC(=O)Cn2c(-c3cnccn3)nc(C)c(C)c2=O)cc(OC)c1OC 169752725 WJSKNSDHAFJUSX-UHFFFAOYSA-N 425.445 1.982 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)NCc4ccccc4Cl)c2=O)CCCC3)no1 169763929 CCWWNOXHUBDOBR-UHFFFAOYSA-N 443.891 1.929 0 50 IDAA O=C1C[C@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CN1Cc1ccc2c(c1)OCO2 230278245 PYNPAQTUPDNUCS-SQNIBIBYSA-N 435.480 1.571 0 50 IDAA biogenic CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccc(F)cc3[nH]2)cc1 670460066 RSMRWESMPVUKNU-UHFFFAOYSA-N 427.483 1.399 0 50 IDAA O=C1CO[C@H](CNS(=O)(=O)c2ccc(F)cc2)CN1CC1CCN(CC2CC2)CC1 1857713802 OJOYIWKQNICKEC-LJQANCHMSA-N 439.553 1.453 0 50 IDAA Cc1c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1CCOCCO 8725034 IUFKZCISXSORIA-UHFFFAOYSA-N 425.489 1.018 0 50 IDAA COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CNCCc2ncccc2C)c1 11873315 YDSIXIROVAENMM-NRFANRHFSA-N 429.561 1.927 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccccc2-n2cncn2)cc1C 11999675 CYMHAPLMLIAUKQ-NRFANRHFSA-N 448.527 1.591 0 50 IDAA CC(C)CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1cccc(OCCO)c1)CC2 14530451 VDZBRVAVDDTIDY-UHFFFAOYSA-N 446.548 1.188 0 50 IDAA Cc1cn2nc(C(=O)N3CCC(NC(=O)c4ccc5ccccc5n4)CC3)cc2c(=O)[nH]1 169776998 WGIPRLZIELKAQJ-UHFFFAOYSA-N 430.468 1.914 0 50 IDAA Cc1nnnn1[C@H](Cc1ccccc1)C(=O)NCc1ccc(N2CCCS2(=O)=O)cc1 461305463 DXFAETUDULDEDQ-HXUWFJFHSA-N 440.529 1.622 0 50 IDAA Cn1cc(C(=O)NCC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)o3)CC2)cn1 727646015 KRINKHOJQWWPAN-UHFFFAOYSA-N 449.533 1.080 0 50 IDAA NC(=O)[C@@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1cccc(Br)c1 746808107 ICDPGYRBYUMPCH-SFHVURJKSA-N 432.274 1.907 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNc4nccn(C5CC5)c4=O)cc3C2=O)C(=O)N1 2325896417 YEELLVPICLBEON-QGZVFWFLSA-N 449.467 1.024 0 50 IDAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(N)=O)c1cccc(Br)c1 2814485 GBLJIHRCZRTCGA-UHFFFAOYSA-N 426.292 1.953 0 50 IDAA O=C(CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)NC[C@H]1CCCN2CCCC[C@@H]12 253529911 GHPGYLQPBJKRLB-CGXNFDGLSA-N 440.588 1.955 0 50 IDAA O=C(CCc1cn[nH]c1)N1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 1857681674 IUQXOIRQGFTHHG-FQEVSTJZSA-N 430.480 1.779 0 50 IDAA CC(C)N1CCN2C(=O)[C@@H](NS(=O)(=O)c3cccc4c(N(C)C)cccc34)C[C@@H]2C1 1875267137 LHMCQLGFLLBZDZ-APWZRJJASA-N 430.574 1.878 0 50 IDAA O=C(O)c1cncc(-n2cc([C@@H](NC(=O)c3cncc(F)c3)C3CCOCC3)nn2)c1 1875324926 OCJPEAWVYQPNKY-SFHVURJKSA-N 426.408 1.792 0 50 IDAA O=C(O)CC[C@H](NC(=O)[C@H](Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1)C(=O)O 2990725 NQZGEXXWEDHYJR-HOTGVXAUSA-N 442.424 1.191 0 50 IDAA 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COc1ccc([C@@H]2[C@@H](C(=O)NCCCN=c3ccc(C)c[nH]3)OCC(=O)N2C2CC2)cc1 2100547627 MEHUORGIGUUHKC-PKTZIBPZSA-N 438.528 1.870 0 50 IDAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3cccc4cccnc34)C[C@H]12 14754462 VOWZKRAPJLMHTA-FCHUYYIVSA-N 430.508 1.963 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CNCCc3ccncc3)cc2OC)CC1 19741748 MJYKSVBZKNXUHF-QFIPXVFZSA-N 428.577 1.800 0 50 IDAA COc1ccc(CN(C)CC2CCOCC2)cc1OC[C@@H](O)CN1CCCN(C)CC1 22926159 KUIRFZBQGPCWBF-QFIPXVFZSA-N 435.609 1.931 0 50 IDAA O=S1(=O)CC[C@@]2(C[C@H](NS(=O)(=O)c3cccc(OC(F)(F)F)c3)CCO2)C1 170591834 CNNARPRLDNEHHS-BXUZGUMPSA-N 429.438 1.600 0 50 IDAA C[C@H](C(=O)N[C@@H]1CCN(c2cnnc(O)c2Cl)C1)N1CCN(c2ccc(F)cc2)CC1 1456997685 RIXHZVLHTKJAFP-GDBMZVCRSA-N 448.930 1.880 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cn3nc(C)sc3n2)C1 1857693787 MNHVMKMROFRMSM-ZWCUEREDSA-N 446.621 1.928 0 50 IDAA C[C@]12CN(C(=O)c3cc4ncccc4[nH]3)C[C@@]1(C)CN(C(=O)[C@H]1CCc3nn[nH]c3C1)C2 1875361448 SLVNSNQLDQUSOY-AETJINEWSA-N 433.516 1.797 0 50 IDAA Cc1ccc(N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccccc2)cc1 8732048 NOSJXRBCHZOJNR-QGZVFWFLSA-N 431.514 1.882 0 50 IDAA COCC(=O)N[C@@H](c1nnc2n1CCN(Cc1cc(OC)cc(OC)c1)CC2)C(C)C 11783966 CPMMRMYVFCAMBV-OAQYLSRUSA-N 431.537 1.813 0 50 IDAA CN1CCC(N2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCc3ccccc3)C2)CC1 14732344 VAYSGFGCOQZAPG-HSZRJFAPSA-N 442.604 1.823 0 50 IDAA O=C(NCCc1nnc2n1CCN(C(=O)CCOc1ccccc1)CC2)c1cccnc1 15001207 KWPBLJTYGKTICW-UHFFFAOYSA-N 434.500 1.499 0 50 IDAA O=S(=O)(NCCN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccc(F)c1 225491267 QBSYSWYAHJOUPQ-UHFFFAOYSA-N 445.513 1.250 0 50 IDAA O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O 409413664 JXSYFQMYLKJVGB-QAPCUYQASA-N 427.482 1.189 0 50 IDAA CSCCCN1C[C@@H]2NC(=O)c3cccc(c3)OCCCn3cc(nn3)CO[C@H]2C1 952864541 IREDXJYYYMZYGF-PMACEKPBSA-N 431.562 1.813 0 50 IDAA CCc1nc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCO)C2)ncc1C 2100482651 ONDXQHOAONOURI-SELNLUPBSA-N 431.581 1.153 0 50 IDAA C[C@H]1CCCC[C@@H]1NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O 9724637 IWLJLWJTTFKYKA-KXBFYZLASA-N 447.557 1.868 0 50 IDAA O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 25355041 YLJXHGTUTGFBSQ-UHFFFAOYSA-N 429.970 1.967 0 50 IDAA Cc1cccc(N2CCN(C(=O)CCCC[C@@H]3[C@H]4NC(=O)N[C@H]4CS3(=O)=O)CC2)c1C 245236988 AKQRRVNRROUZTE-DSKINZAPSA-N 448.589 1.359 0 50 IDAA O=C(COC[C@@H]1CCCO1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857726423 QGFRFHKOUUJJLO-INIZCTEOSA-N 432.521 1.021 0 50 IDAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)[C@@H]1CCc2nn[nH]c2C1)c1cncs1 1875361561 VJRDUWGRCGJROA-ZIAGYGMSSA-N 430.534 1.194 0 50 IDAA CN1CCc2cc(CNC(=O)C[C@@H]3C(=O)NCCN3Cc3ccc(F)c(F)c3)ccc21 11937685 XBNKVBZONJPZAL-OAQYLSRUSA-N 428.483 1.964 0 50 IDAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC[C@@H](C(=O)N4CCCC4)C3)C2=O)cc1 12342282 OMSNNICLCCDJLB-IEBWSBKVSA-N 427.501 1.830 0 50 IDAA Cc1nn(C)cc1CNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 12707348 IOPAZFOUYPNLAZ-UHFFFAOYSA-N 435.550 1.308 0 50 IDAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1ccc(NC(C)=O)cc1)CC2 14742296 COMQGHLROAEVEP-UHFFFAOYSA-N 446.504 1.063 0 50 IDAA CN1CCN(c2cc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)ncn2)CC1 72119204 PPXZMVJAXYUNRB-UHFFFAOYSA-N 438.504 1.018 0 50 IDAA CC[C@]1(C(=O)N2CCOCC2)C[C@H]2CC[C@@H]1N2C(=O)c1cccc(N2CCNC2=O)c1 1704302733 CKSMWLHHHCNRSO-MSYCTHLASA-N 426.517 1.848 0 50 IDAA C[C@@H](c1ccccc1)[C@@H](O)CNC(=O)C(=O)N=c1cc2n([nH]1)CCN(Cc1ccccc1)C2 1875351420 VUVAWUJPXJIGLH-AVRDEDQJSA-N 447.539 1.540 0 50 IDAA COCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc(OCC(N)=O)cc1 2852715 YERHCTYINIWIIC-IBGZPJMESA-N 426.400 1.988 0 50 IDAA Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c(C)c1 12447056 LPVVNQGAQSWLEK-FQEVSTJZSA-N 427.526 1.942 0 50 IDAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)c2ccnc(Cl)c2)CC1=O 14741018 QFDOOIZFHDJPFG-QGZVFWFLSA-N 446.891 1.563 0 50 IDAA CO[C@H](C(=O)N1CCc2nnc(CNC(=O)CCc3cccnc3)n2CC1)c1ccccc1 14995578 XXKXBBFCIDRLKT-QHCPKHFHSA-N 448.527 1.695 0 50 IDAA C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2C(N)=O)C1 17099129 WZQXNUSHHAGRFD-UKRRQHHQSA-N 434.562 1.234 0 50 IDAA Cc1cccc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 245325265 DOUIWKYWWJPRLI-JIKAFRPASA-N 439.899 1.950 0 50 IDAA O=C1NCCN(C(=O)Cn2nc3n(c2=O)CCCCC3)[C@@H]1c1ccccc1C(F)(F)F 1343305253 HLCVOQICJFCSPY-QGZVFWFLSA-N 437.422 1.490 0 50 IDAA Cc1ncsc1C(=O)NC[C@@H]1CN(C(=O)CN2C(=O)CCC2=O)Cc2ccccc21 1875322282 OIAZBVPGKIKHNY-OAHLLOKOSA-N 426.498 1.456 0 50 IDAA Cc1cc(NC(=O)N[C@@H]2CCN(S(C)(=O)=O)C[C@H]2C)ccc1S(=O)(=O)N(C)C 1875341710 DPSMNWAVZUPHAA-UKRRQHHQSA-N 432.568 1.037 0 50 IDAA COC1(C(=O)O)CN(S(=O)(=O)c2cc(Cl)c(I)s2)C1 2325869902 ANGTUADLDANZMZ-UHFFFAOYSA-N 437.664 1.480 0 50 IDAA COc1ccc(S(=O)(=O)N2CCOCC2)cc1N(C)S(=O)(=O)c1ccc(C)cc1 8870963 RDBSUIUZYABEFH-UHFFFAOYSA-N 440.543 1.850 0 50 IDAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)N4CCOCC4)CC3)C2=O)cc1 9892345 XCBVKILPRWAUEB-LJQANCHMSA-N 443.500 1.066 0 50 IDAA C[C@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN[C@H]2CCCCNC2=O)C[C@@H](C)O1 12439562 IJCDHQNWDVWVTN-LZWOXQAQSA-N 433.940 1.995 0 50 IDAA NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccccc3C(F)(F)F)CN2C1=O 14740631 YYBCDVPQHZTQMK-CQDKDKBSSA-N 427.427 1.424 0 50 IDAA NC(=O)C1(N2CCCCC2)CCN(C(=O)[C@H]2CCC(=O)N(Cc3cccc(F)c3)C2)CC1 14967245 QDQKAMXFKSNLQJ-IBGZPJMESA-N 444.551 1.897 0 50 IDAA CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc3ccccc23)CC1 19821065 WHPHGNMQACCPSN-OAQYLSRUSA-N 437.544 1.133 0 50 IDAA CCOCc1nnc(N2C[C@H](C(=O)NCc3ccc(C(=O)N(C)C)cc3)CC2=O)s1 1857733135 WSSTYHYNALATSG-OAHLLOKOSA-N 431.518 1.446 0 50 IDAA Cc1nc2nc(=N)[nH]n2c(C)c1CCC(=O)N1CCCC[C@H]1c1nc(-c2ncccn2)no1 1875256966 ZGVUCBYUHOCCHI-HNNXBMFYSA-N 448.491 1.680 0 50 IDAA O=C(Nc1cccc(NC(=O)c2cn([C@@H]3CCOC3)nn2)c1)c1cn([C@H]2CCOC2)nn1 2325743459 AGZOIRQQFNWOEP-IYBDPMFKSA-N 438.448 1.297 0 50 IDAA O=C1CC[C@H](c2ccc(C(=O)NCCC3(O)CN(C(=O)c4cccc(O)c4F)C3)cc2)N1 2325875751 BBWHLVIDGSSHRT-QGZVFWFLSA-N 441.459 1.489 0 50 IDAA Cc1cccnc1CN1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2F)CC1 11666145 MFEAUOWVVMFROM-QFIPXVFZSA-N 439.535 1.564 0 50 IDAA CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)cc1 12381740 WZDSCFGZVDLYGF-ZWKOTPCHSA-N 442.603 1.121 0 50 IDAA O=C1CC[C@@H](C(=O)N2CCC(C(=O)N3CCOCC3)CC2)CN1CCCc1ccccc1 12762825 JCYCRUHAGQTFHL-JOCHJYFZSA-N 441.572 1.955 0 50 IDAA Cc1cc(C(=O)NC[C@H](C)S(=O)(=O)NC(=O)[C@H](F)C2CCC2)nn1CC(F)(F)F 1875342621 ZYTAABUTXNTXRM-GXFFZTMASA-N 442.435 1.456 0 50 IDAA O=C(CNS(=O)(=O)c1cccs1)N1C[C@H](O)[C@H](Cc2ccnc3ccccc23)C1 2100477654 FQXILOXUYCQAKR-QAPCUYQASA-N 431.539 1.637 0 50 IDAA Cc1ccccc1OC[C@H](O)Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 625938 OCDDXNNBGISUTN-QGZVFWFLSA-N 441.532 1.927 0 50 IDAA CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2CCO)(c2ccccc2F)C1=O 12184519 DNPVNJRZXHOCDH-SBUREZEXSA-N 433.524 1.538 0 50 IDAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)Cc1ccccc1F)CC2 14879464 MPLXRBUJVYGQGB-LAUBAEHRSA-N 443.523 1.894 0 50 IDAA COc1cccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)c1 67621966 CIATZVUXEBCNQQ-UHFFFAOYSA-N 446.577 1.056 0 50 IDAA CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n2C)s1 170596016 BKVCBMWCMNQQQY-UHFFFAOYSA-N 442.588 1.942 0 50 IDAA CCCc1nc(CN2CCO[C@@H](CN(CC(=O)OC(C)(C)C)S(C)(=O)=O)C2)cs1 225403922 DQWPWTKKYYKTQE-MRXNPFEDSA-N 447.623 1.900 0 50 IDAA COc1ccc([C@@H](CC(=O)NCCN(C)C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585820 MXXRISZHJNIMIH-OAHLLOKOSA-N 434.489 1.879 0 50 IDAA biogenic COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCCCO)cc(c1)-n1ccnc1-2 1857725610 FQNQSNCESYCIQM-UHFFFAOYSA-N 436.468 1.669 0 50 IDAA CN(C)CCOc1cc(CN=c2[nH]ccn3ncc(I)c23)ccn1 1875334488 PPYFROUIQOVJNL-UHFFFAOYSA-N 438.273 1.703 0 50 IDAA CC[C@@H](C(=O)N1CCC2(CC[C@H](CNC(=O)c3ccn4nccc4n3)OC2)CC1)N(C)C 1875353513 VWZACZJZUHGYMI-MJGOQNOKSA-N 442.564 1.587 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 644403 JVVQYIRTRSUEHG-UHFFFAOYSA-N 437.543 1.649 0 50 IDAA Cn1c(NCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C 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IDAA O=C(c1nn[nH]c1C(F)(F)F)N1CCCN(C(=O)[C@@H]2CC(C3CCOCC3)=NO2)CC1 2325828280 COIPGPOFMCUGTI-ZDUSSCGKSA-N 444.414 1.070 0 50 IDAA 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)COS(C)(=O)=O 2133234 TZEYKLAAPSZABE-FQNPWDSYSA-N 438.542 1.542 0 50 IDAA NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3Cl)CN2C1=O 14731394 ITPXMQNRNQLLSH-BPNCWPANSA-N 428.320 1.712 0 50 IDAA COc1ccc(NC(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)c(OC)c1 64800246 WMVIEDIBRZJVDL-UHFFFAOYSA-N 442.520 1.993 0 50 IDAA COc1ccc(CN2C(=O)N[C@H](CC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)C2=O)cc1 334159480 CSOJIBDUSPFKHQ-SXLOBPIMSA-N 428.533 1.886 0 50 IDAA Cc1ccc(S(=O)(=O)NCCCNC(=O)CN2C[C@H](c3ccccc3)CC2=O)cc1 827831052 FUNCSBSSOYAJMU-LJQANCHMSA-N 429.542 1.796 0 50 IDAA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)Cc1ccc(-n2nnnc2C)cc1 1529190991 RBRHGSDZHRUZOA-QGZVFWFLSA-N 429.506 1.325 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2noc(CCOC)n2)C1 1857683310 VCSSZIIZHHOLBV-KGVIQGDOSA-N 435.569 1.088 0 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Cc1nc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2F)nc2c1CCCC2 55269577 NHIIBIFEIRHABB-HXUWFJFHSA-N 425.508 1.810 0 50 IDAA COc1cccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)ncn3)CC2)c1 82230529 FWVOERUIJOGDBB-UHFFFAOYSA-N 428.518 1.799 0 50 IDAA Cc1cn2nc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2c(N2CCCC2)n1 169780177 VHSGEEWFQKZJOS-UHFFFAOYSA-N 428.518 1.258 0 50 IDAA COc1ccc(OC)c(N2C[C@H](C(=O)NC[C@@H]3CCC4(CCOCC4)[C@@H]3O)CC2=O)c1 253393218 YOSGCFUUMCMLGT-GCKMJXCFSA-N 432.517 1.741 0 50 IDAA CCn1nccc1C(=O)N1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 1857677906 DTRQTBCDXWENKQ-LJQANCHMSA-N 430.480 1.953 0 50 IDAA COCCCn1cc(C(=O)NC2(CN(C)C(=O)[C@@H]3CCC4(CCOCC4)O3)CC2)cn1 2325829580 NCBZVHXNQCHHMD-SFHVURJKSA-N 434.537 1.369 0 50 IDAA O=C(N=S1(=O)CCC2(CC1)C[C@H](NC(=O)c1cnco1)CCO2)c1cn2c(n1)CCC2 2332238157 BCZPDPSIOOMLTI-WREGLMACSA-N 447.517 1.567 0 50 IDAA COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(C(=O)[C@@H]2CCCO2)CC1 9266556 ZSNRCYYBLBOJPS-HNNXBMFYSA-N 437.518 1.510 0 50 IDAA CCOC(=O)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21 15319385 KSXPGDMDBZILQH-GKUGODBBSA-N 433.464 1.589 0 50 IDAA Cc1cccc(Cn2c(N3CCN(c4ccccn4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 18172796 GJKDLKGKHRDMCS-UHFFFAOYSA-N 445.527 1.512 0 50 IDAA Cc1cc(=O)c(C(=O)NCCCN2CCOCC2)c(C)n1C[C@@H]1COc2ccccc2O1 20996542 ODANKRCRVUPIJS-LJQANCHMSA-N 441.528 1.757 0 50 IDAA CC[C@H]1C(=O)NCCN1C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 39509552 UXZPDTKILPBNJO-INIZCTEOSA-N 443.953 1.493 0 50 IDAA CC(C)(C)n1cc(CN(Cc2cn(CCCO)nn2)Cc2cn(C(C)(C)C)nn2)nn1 146590763 HFKVKGYQGDZBTJ-UHFFFAOYSA-N 430.561 1.556 0 50 IDAA CN1CCCN(C(=O)c2csc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1=O 170604671 IPXBMAHVZUMDCY-UHFFFAOYSA-N 433.555 1.799 0 50 IDAA O=C1N[C@H]2CN(C(=O)CCC3CCC3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952862956 OGMKPVLOKAIKQY-HKUYNNGSSA-N 440.504 1.172 0 50 IDAA COc1ccc2c(c1)c(C(=O)N[C@H]1C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C1)c(C)n2C 1857706779 QPZUUHRAOPUDRV-BQFCYCMXSA-N 428.533 1.545 0 50 IDAA COc1ccc(C(=O)Nc2nc(CCO)cs2)cc1S(=O)(=O)NCc1cccnc1 1875338559 BVJGXASBSTVLDL-UHFFFAOYSA-N 448.526 1.812 0 50 IDAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCNCCCC1=O 2356138634 PNOQBIMMZFUIIY-DEOSSOPVSA-N 428.577 1.709 0 50 IDAA CCCN1CCC(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 17095090 XGLQRTOPXXOHMK-UHFFFAOYSA-N 426.608 1.868 0 50 IDAA COc1ccc2c(c1)O[C@@H](C)CN(CC(=O)N1CCC[C@H](C(=O)N3CCOCC3)C1)C2 39360512 ABAVPTPENVWBGE-HKUYNNGSSA-N 431.533 1.376 0 50 IDAA CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 4099172 PRQROPMIIGLWRP-BZSNNMDCSA-N 437.562 1.197 0 50 IDAA biogenic,in-vivo COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(Cc2nccn2C)C(C)C)cc1C 11935513 JUBSEADFEMTWTQ-LJQANCHMSA-N 427.549 1.865 0 50 IDAA CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCc3cscn3)cc2)CC1 12754366 CIPQWZLHWGPCKL-UHFFFAOYSA-N 438.575 1.765 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc1 31449752 KGYWZDNNARFEIO-UHFFFAOYSA-N 428.470 1.078 0 50 IDAA CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)C1 239782398 CODWTFBQTDTKEO-CVEARBPZSA-N 425.555 1.661 0 50 IDAA Cn1ccnc1[C@H](O)C1CCN(C[C@@H]2CCCN(C(=O)CNC(=O)OC(C)(C)C)C2)CC1 240225339 DHGZNKRWJPJXRD-FXAWDEMLSA-N 449.596 1.929 0 50 IDAA CC[C@@H](CO)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)c3ccccn3)cc2)CC1 408521354 QHSUKZMAAFQMBZ-SFHVURJKSA-N 432.546 1.435 0 50 IDAA Cn1nccc1CCC(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1 1857702844 QRWHCUZEBYGLLT-UHFFFAOYSA-N 447.923 1.163 0 50 IDAA Cc1cc(C(=O)N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC(C)C)C2)nn1C 1857709103 FRBMHJJEVJLOSD-SELNLUPBSA-N 431.581 1.586 0 50 IDAA CN1C(=O)CCCN(C(=O)c2ccccc2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875240319 QWDWNHFNJCAUFD-GOSISDBHSA-N 437.544 1.792 0 50 IDAA Cc1ccccc1OC[C@@H](O)Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 625942 OCDDXNNBGISUTN-KRWDZBQOSA-N 441.532 1.927 0 50 IDAA CN(CCCN1CCOCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 12433986 GDXUNBQMEHKJCN-FQEVSTJZSA-N 440.610 1.400 0 50 IDAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN([C@@H]1CCc3ccccc3C1)CC2 14748837 SRSOKERCDIXHNP-LJQANCHMSA-N 429.517 1.462 0 50 IDAA CNC(=O)c1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC 16647721 PCNGVDYMYZBDQE-UHFFFAOYSA-N 430.486 1.653 0 50 IDAA Cc1ccccc1CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)CC1 19643917 IYPGURMRHCFAJT-FQEVSTJZSA-N 445.589 1.474 0 50 IDAA COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](SC(N)=C3C(=O)Oc4ccccc4[C@H]32)C1=O 245312506 VDJYLKBQDGNOHS-ZMSDIMECSA-N 436.445 1.951 0 50 IDAA COC(=O)c1cn(-c2cccc(S(=O)(=O)Nc3nccs3)c2)cc2c(=O)[nH]nc1-2 253414439 XMRQBYBVLMLREW-UHFFFAOYSA-N 431.455 1.709 0 50 IDAA COC(=O)[C@H](CO)NC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 328591650 GHORDHPVPNOLRX-HNNXBMFYSA-N 446.403 1.770 0 50 IDAA COCCNCCNC(=O)N1CC[C@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952894827 UGHDIQSSXYKXQM-KRWDZBQOSA-N 428.415 1.583 0 50 IDAA C[C@@H]1c2ccccc2CN1C(=O)CN1C(=O)CC[C@H](N2Cc3ccc(N)cc3C2=O)C1=O 1776004481 SIXQQOKNTFICHD-VLIAUNLRSA-N 432.480 1.846 0 50 IDAA NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2cc(Cl)ccc2C(=O)O1 2325860895 YHXRFWABEWNONJ-ZWKOTPCHSA-N 443.887 1.141 0 50 IDAA Cc1ccc(SCC(=O)N2CCC[S@](=O)(=NC(=O)c3nnn(C)n3)CC2)c(C)c1 2332238605 FIBBIXXJIBLAOS-GDLZYMKVSA-N 436.563 1.460 0 50 IDAA O=CN[C@H](N1CCN([C@@H](NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl 19364241 RROQIUMZODEXOR-HTQZYQBOSA-N 434.966 1.489 0 50 IDAA biogenic,in-vitro Cc1cccc(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)c1 20408246 OUSWSNALTUWHNB-UHFFFAOYSA-N 449.511 1.977 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CNCCN3CCCCC3)cc2)CC1 20909417 FOAYCZAQWZITSC-QFIPXVFZSA-N 433.593 1.887 0 50 IDAA COC(=O)Cn1cc(CN2CC[C@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)nn1 952892515 HTJOCXSIXKBMJE-KRWDZBQOSA-N 437.382 1.602 0 50 IDAA Cc1ccccc1S(=O)(=O)N1C[C@H]2CN(C(=O)c3cnsc3)C[C@@]2(CN(C)C)C1 1772811288 SSBPZNKTHZXTKB-XLIONFOSSA-N 434.587 1.776 0 50 IDAA O=C(c1cnc2cccnn12)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857718185 CAGREZOJZTZKEZ-UHFFFAOYSA-N 435.488 1.182 0 50 IDAA C[C@H](CO)N1CCCN(c2cc(N3CCCN([C@H](C)CO)CC3)c3ccncc3n2)CC1 2325724605 LTMPZAAZVCKUCV-WOJBJXKFSA-N 442.608 1.416 0 50 IDAA Cn1ccnc1CNC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 12195129 FSAQMBZWFPXLJE-UHFFFAOYSA-N 426.926 1.806 0 50 IDAA O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1cccc(Br)c1 247307124 HGAUUVFIPKWMGA-GZBFAFLISA-N 430.324 1.795 0 50 IDAA COc1ccccc1CCN1C(=O)N[C@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C1=O 409413935 WKQNWKGTQRCXER-XUVXKRRUSA-N 442.560 1.929 0 50 IDAA CCC[C@@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)CCN1CCOC 499444155 FABCHTZAYAOUJY-MRXNPFEDSA-N 444.623 1.325 0 50 IDAA COc1ccc([C@@H](CC(=O)NCCS(N)(=O)=O)c2ccc3cccnc3c2O)cc1 1857526928 RDHNENSKEJZSHZ-GOSISDBHSA-N 429.498 1.876 0 50 IDAA CC(C)(O)c1cn(C2CN(C(=O)[C@H]3CCCN(C(=O)c4c[nH]c5ccccc45)C3)C2)nn1 1875258160 IBJASXZTMSYERU-HNNXBMFYSA-N 436.516 1.923 0 50 IDAA COCCN1C[C@@H](C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)CC1=O 12439873 FHRHHEGJJHZRMD-IBGZPJMESA-N 433.524 1.956 0 50 IDAA O=C(CCCn1cncn1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 19771152 JKGPBUYUFORXRI-FQEVSTJZSA-N 440.548 1.596 0 50 IDAA COCC1CCN(Cc2ccc(OC)c(OC[C@H](O)CN3CCCN(C)CC3)c2)CC1 20775522 OCOKFDLBOGCUCA-JOCHJYFZSA-N 435.609 1.931 0 50 IDAA COc1ccc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(F)c2F)cc1OC 55088285 ZCXJOXQGUATTLV-QGZVFWFLSA-N 433.455 1.989 0 50 IDAA CS(=O)(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CCCN(C(=O)N3CCCC3)C2)c1 919129777 PYYOQOMPTSNRHH-OAHLLOKOSA-N 437.518 1.500 0 50 IDAA CCc1nc(O)ccc1C(=O)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857697878 ALRBUIYAXZNNHA-GOSISDBHSA-N 430.549 1.429 0 50 IDAA CC1(C)NC(=O)N(CC(=O)N[C@H]2CCCC[C@@H]2CNC(=O)c2ncccc2Cl)C1=O 1875334622 XEHUXNUGMNYAIH-OCCSQVGLSA-N 435.912 1.470 0 50 IDAA Cn1c(-c2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)nc2ccccc21 1875356066 SLQOWEGQAFTYCO-LJQANCHMSA-N 441.451 1.582 0 50 IDAA CCn1cc(C(=O)N=[S@]2(=O)CCCN(C(=O)CN(C)CCc3ccccc3)CC2)cn1 2332238475 APMUUKOYYVKIHA-HKBQPEDESA-N 445.589 1.918 0 50 IDAA Cn1c(=O)c2c(nc(Br)n2CCSc2nc3ccccc3[nH]2)n(C)c1=O 1298980 XHRWZZUFTWWWMN-UHFFFAOYSA-N 435.307 1.865 0 50 IDAA CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 5225424 KPZYVPPKTWSIGA-SFHVURJKSA-N 433.486 1.270 0 50 IDAA biogenic CC[C@@H]1C(=O)NCCN1C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(CC)C1=O 14880430 GRHKRDKPXKQWLS-FOIQADDNSA-N 439.434 1.849 0 50 IDAA COc1cccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3Cc3cccc(F)c3)CC2)c1 55119603 NELAQVBNKBFPMM-JOCHJYFZSA-N 440.519 1.874 0 50 IDAA CCOC(=O)C1=NN(CCC(C)=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 226972915 XSIBGWBWCQDLDE-DZGCQCFKSA-N 436.262 1.521 0 50 IDAA O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12 252527684 DDMXRBMHNURWSL-RCCFBDPRSA-N 442.516 1.811 0 50 IDAA C[C@H]1CCCN(c2cc(C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)ccn2)C1 461922040 TZMGQVBTHYWVND-KRWDZBQOSA-N 443.573 1.928 0 50 IDAA CNS(=O)(=O)c1cccc([C@H](C)NC(=O)c2ccc(F)c(S(=O)(=O)NC)c2)c1 752522053 ZPRWCHLNJUDPCR-NSHDSACASA-N 429.495 1.133 0 50 IDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)/C=C/c1ccccc1)CCCNC2=O 1857697824 NSSUGHPOLQJQOI-DHZHZOJOSA-N 437.496 1.866 0 50 IDAA O=C1CC[C@@H](N2Cc3c(OCC(=O)Nc4ccc5c(c4)CNCC5)cccc3C2=O)C(=O)N1 2325896850 IRYFKNYJCTULOP-LJQANCHMSA-N 448.479 1.111 0 50 IDAA COc1ccc(Br)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1NS(C)(=O)=O 170596387 AUUXOZJFNJBRNP-NWDGAFQWSA-N 441.369 1.596 0 50 IDAA O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 206241908 NHGHBNKVDAJCBM-CEXWTWQISA-N 434.496 1.347 0 50 IDAA Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](CN4CCOCC4)C3)C2=O)cc1 225757742 BQXXGJQZEKPWQY-WZONZLPQSA-N 428.533 1.333 0 50 IDAA O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)C1)N1CCOCC1 244866501 VXEAVDOZHNVIRA-IAGOWNOFSA-N 427.501 1.537 0 50 IDAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1n[nH]c2ccccc12 299756923 DTMKJZHQIZSVNT-SFHVURJKSA-N 425.533 1.642 0 50 IDAA NC(=O)c1ccn(-c2ccc(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)OCc3ccccc3)cc2)n1 746201392 LAZUBXCCLNADJX-QUCCMNQESA-N 449.467 1.682 0 50 IDAA CCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325886878 MLEJJKPGUMQDGP-LJQANCHMSA-N 441.509 1.489 0 50 IDAA C[C@@](NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)(C(=O)O)c1ccccc1 2325895930 MWTJMQBWIZASNL-HXOBKFHXSA-N 435.436 1.177 0 50 IDAA COc1cccc([C@H](OC)C(=O)N2CCC[S@@](=O)(=NC(=O)CCn3ccnn3)CC2)c1 2332238995 SXQSKYBAGLVWEQ-RQZFFVEVSA-N 449.533 1.291 0 50 IDAA O=C(N[C@@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccco1 3014937 HMPNLKYQRJOOOS-XVKPBYJWSA-N 434.754 1.357 0 50 IDAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(C(=O)c1nonc1C)CC2 11783470 VBHYHPTZIVHMQD-UHFFFAOYSA-N 443.485 1.238 0 50 IDAA C[C@H](Oc1cccc(Cl)c1)C(=O)NCCn1cc(C(=O)N2CCCN(C)CC2)nn1 12450435 YLDRVWHYKWTFJB-HNNXBMFYSA-N 434.928 1.293 0 50 IDAA COc1ccc(C(=O)OCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 19927721 RMSMKJOSVRHTQV-UHFFFAOYSA-N 429.498 1.619 0 50 IDAA COc1ccc(N2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2=O)c(OC)c1 230276706 VGECYQHBVBLCSV-IKGGRYGDSA-N 437.496 1.864 0 50 IDAA biogenic Cn1ccnc1[C@H](O)C1CCN(C[C@H]2CCCN(C(=O)CNC(=O)OC(C)(C)C)C2)CC1 240225342 DHGZNKRWJPJXRD-YLJYHZDGSA-N 449.596 1.929 0 50 IDAA CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCC3(CC2)CNC(=O)C3)c1 465351353 ZMIQDULEJSBFLG-UHFFFAOYSA-N 448.589 1.670 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)Nc4ccc(N5CCNCC5)cc4)ccc3C2=O)C(=O)N1 2325896057 PTHQZXAULHAZTJ-HXUWFJFHSA-N 447.495 1.110 0 50 IDAA O=C(O)Cc1cccc(CNC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c1 2325896824 HWXUNUYQVOBBAS-SFHVURJKSA-N 435.436 1.005 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)cc1 21794659 BURLSUOJPVEIQX-UHFFFAOYSA-N 444.561 1.855 0 50 IDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 222438677 XBOKQNSWCGYWGW-YSTOQKLRSA-N 442.493 1.800 0 50 IDAA Cc1ccc(N(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccccc2)cc1 8732049 NOSJXRBCHZOJNR-KRWDZBQOSA-N 431.514 1.882 0 50 IDAA O=C(CC[C@H]1NC(=O)N(CCc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 206245923 XQUKAYLGQXOATK-HSALFYBXSA-N 448.523 1.737 0 50 IDAA CC1(C)OC(=O)C(=C2[C@@H]3[C@H]4C(=C5C(=O)OC(C)(C)OC5=O)[C@H]5[C@@H]2[C@@H]2C[C@H]5[C@@H]4[C@@H]32)C(=O)O1 239358428 NGQONMCYYIFSHF-AAXWGSBWSA-N 426.421 1.640 0 50 IDAA COCC1(C(=O)Nc2ccc(-n3c(=O)[nH][nH]c3=O)cc2)CCN(C(=O)OC(C)(C)C)CC1 241926479 UGNFFAFCPQAYOR-UHFFFAOYSA-N 447.492 1.456 0 50 IDAA C[C@@H]1[C@@H](N2C[C@H](C(=O)OCCOc3ccc(S(N)(=O)=O)cc3)CC2=O)CCC[C@H]1C 248158590 NDDRUJYRSUTKHP-OLMMMNRUSA-N 438.546 1.929 0 50 IDAA CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1=O 473706508 PTTWINIASFTWPU-HSALFYBXSA-N 437.496 1.984 0 50 IDAA Cc1csc(CNC(=O)C[C@@H]2COc3ccc(C(=O)N4CCOCC4)cc3N2C)n1 670438291 KQNJSDWPNPEVDZ-MRXNPFEDSA-N 430.530 1.828 0 50 IDAA COC(=O)Cn1cc(CN2CC[C@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)nn1 952893932 ORZYSMFPIXXBQD-KRWDZBQOSA-N 437.382 1.602 0 50 IDAA O=C(N[C@H]1COCCN(C(=O)c2csc3nnsc23)C1)[C@@H]1CSCCS1 1875345546 BCJFYHMDWDIBIB-KOLCDFICSA-N 430.602 1.559 0 50 IDAA Cc1ccccc1OC[C@H](O)Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C 629395 FETCBGZRWUBUOL-CQSZACIVSA-N 425.445 1.377 0 50 IDAA biogenic CCCN1CCC(NC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)CC1 11934190 SDXGTIYOGVZTDL-LJQANCHMSA-N 432.565 1.385 0 50 IDAA O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCOCC1)NCCN1CCCCC1 12190441 KLMZFDOMNOCYFT-BJKOFHAPSA-N 443.636 1.987 0 50 IDAA COC(=O)c1ccc(C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@@H](OC)C2)cc1 14530382 IARAAYGRIBLGDW-HXUWFJFHSA-N 426.469 1.981 0 50 IDAA NC(=O)NCCC[C@H](NC(=O)CCn1ccc2cc(Br)ccc21)C(=O)O 206213221 WFUONICFBYYZQR-ZDUSSCGKSA-N 425.283 1.812 0 50 IDAA Nc1ncc(Br)cc1S(=O)(=O)NCC[C@](O)(c1ncco1)C(F)(F)F 2325851072 OLHDSJRHXNKGFO-NSHDSACASA-N 445.217 1.533 0 50 IDAA CCN(CC)C(=O)CO[C@H]1CN(Cc2cc[nH]n2)CC(=O)N(CCc2ccccc2)C1 14752786 WPMZLFHODXFCBS-NRFANRHFSA-N 427.549 1.550 0 50 IDAA O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 20062157 LPSNUYAZKVASRR-UHFFFAOYSA-N 429.970 1.967 0 50 IDAA Cc1ccc(OCC(=O)NCCNC(=O)c2nc(Cn3cc(Cl)cn3)no2)cc1C 20394874 XFHJLKDCHHKJBF-UHFFFAOYSA-N 432.868 1.510 0 50 IDAA C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 252444460 FWFYTZRIEGTEQO-AAEZLKGMSA-N 447.557 1.988 0 50 IDAA COc1ccc(C(C)C)cc1S(=O)(=O)N[C@@H]1C[C@H]2CO[C@@H](CC(=O)N(C)C)CN2C1 1857735787 TVNJYMGZCCFWPE-SQNIBIBYSA-N 439.578 1.417 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 899586 KITISJXJYZHILD-UHFFFAOYSA-N 441.506 1.479 0 50 IDAA Cc1ccccc1-n1c2c(c(=O)[nH]c1=O)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 2875233 OMQDXAARMZQCMI-HXUWFJFHSA-N 444.369 1.974 0 50 IDAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)N4CCOCC4)CC3)C2=O)cc1 4704125 TUMHKKYOEKRNHW-HXUWFJFHSA-N 429.517 1.678 0 50 IDAA O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)N1CCc2ccccc21 9427184 QKDQBDHANXBTAE-UHFFFAOYSA-N 442.545 1.226 0 50 IDAA CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC[C@H]3CCCO3)c2=O)cc1 9598606 BVUYATSFNCAROK-MRXNPFEDSA-N 429.498 1.908 0 50 IDAA O=C1NC(=O)[C@@](Cc2ccccc2)(C2CCN(C(=O)Cc3cn4ccsc4n3)CC2)N1 11785079 YBHYBXYFACOJQL-JOCHJYFZSA-N 437.525 1.998 0 50 IDAA CO[C@H]1C[C@H](C(=O)N2CCN([C@H](C)c3nc(-c4ccccc4)no3)CC2)N(C(C)=O)C1 225546769 SUOOVCUVNFONRV-AYOQOUSVSA-N 427.505 1.578 0 50 IDAA CC(C)c1cc(C(=O)N2CCCC[C@@H](C3CN(C(=O)Cc4c(O)ncnc4O)C3)C2)n[nH]1 1875359249 ZCYAVZSFYNJMHE-CQSZACIVSA-N 442.520 1.678 0 50 IDAA O=C1CC[C@H](N2Cc3c(NCC(=O)NC4CCC(F)(F)CC4)cccc3C2=O)C(=O)N1 2325896845 IPUVLWVHGBENGS-INIZCTEOSA-N 434.443 1.554 0 50 IDAA COc1cc(C(=O)N=[S@@]2(=O)CCCN(C(=O)[C@H]3CC(=O)N(C)C3)CC2)ccc1Cl 2332238151 ASPWLCGJEKGVFN-MLNJSSBLSA-N 441.937 1.667 0 50 IDAA Cc1ccc(CC(=O)N=S2(=O)CCC3(CC2)C[C@@H](NC(=O)C2(C)COC2)CCO3)o1 2332238254 JCECSPWWUGUBST-MNJKJBDOSA-N 438.546 1.989 0 50 IDAA COc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2cc(Br)cn2)no1 20274737 HVCZFOYKNKJBMW-UHFFFAOYSA-N 449.265 1.245 0 50 IDAA Cc1sc(-c2cc(C(F)(F)F)n[nH]2)cc1S(=O)(=O)N1CC[C@H](CO)[C@H](O)C1 1506409385 ZKVGGXZTWZMXNX-MWLCHTKSSA-N 425.454 1.829 0 50 IDAA O=C1CC[C@H](N2Cc3c(OCC(=O)NC4CCC(F)(F)CC4)cccc3C2=O)C(=O)N1 2325896935 KRQUCLSMJIYFHO-HNNXBMFYSA-N 435.427 1.521 0 50 IDAA CCn1cc(Cl)c(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)n1 2732714 RACAAZSNYNZQCZ-ZDUSSCGKSA-N 428.946 1.315 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CN(C)Cc3nccn3C)cc2)CC1 12315938 OMGUJVGLPZHXFY-HXUWFJFHSA-N 430.549 1.677 0 50 IDAA O=C(Cn1nnnc1CN1CCOCC1)NC[C@@H](c1ccccc1)N1CCCCCC1 12744604 NLVAGBWOMWOBDK-FQEVSTJZSA-N 427.553 1.239 0 50 IDAA Cc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)CCN(C)[C@@H]2CCS(=O)(=O)C2)O3)nc1 14885414 FFPYUQNSRWPMOR-UXHICEINSA-N 443.569 1.986 0 50 IDAA Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 19211263 IUZXCUXOFJSOJE-UHFFFAOYSA-N 445.541 1.689 0 50 IDAA CCCS(=O)(=O)c1ncc(CN2CCN(C(=O)OCC)CC2)n1C[C@H]1CCCO1 20109590 CYGUCKGUEHMNDV-QGZVFWFLSA-N 428.555 1.520 0 50 IDAA Cc1cc(=O)c(C(=O)N2CCN(CCN3CCCOCC3)CC2)nn1-c1ccccc1 170599039 TZHXFLOIKIOVPT-UHFFFAOYSA-N 425.533 1.021 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(OC)c4)C[C@@]34C=C[C@H]2O4)CC1 227249585 CYBWPEYKLISFFX-KCESLBEFSA-N 441.484 1.282 0 50 IDAA Cc1ccc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c(O)n1 1940193424 BZPIAUGXOSJJMD-UHFFFAOYSA-N 425.489 1.548 0 50 IDAA NC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1 3004559 SWNANWCSAVLWOU-UHFFFAOYSA-N 433.505 1.741 0 50 IDAA CC[C@H](C)n1nc(NC(=O)C(=O)Nc2ccc(CC(=O)NCC(=O)OC)cc2)cc1C 170618507 ZKDSULMAACKIHW-ZDUSSCGKSA-N 429.477 1.571 0 50 IDAA COc1ccc(S(=O)(=O)N2CCC(N3CCN(CCO)CC3)CC2)cc1C(C)C 952983930 XKIGAENPLUYZKQ-UHFFFAOYSA-N 425.595 1.582 0 50 IDAA COc1ccccc1-c1nn(-c2ccccc2)cc1CN1CCN2C(=O)C(=O)NC[C@@H]2C1 1875255804 RVZOOSFGAOYOFD-LJQANCHMSA-N 431.496 1.691 0 50 IDAA C[C@@H](C(=O)NC[C@@H]1[C@@H](c2ccccc2)C1(F)F)n1cc(Cn2ccc(C(=O)O)n2)nn1 1875353692 CNLQNVBLLJEBNA-XGWLTEMNSA-N 430.415 1.947 0 50 IDAA CCC(=O)N[C@H]1CCOC2(CCS(=O)(=NC(=O)COCc3nc(CC)no3)CC2)C1 2332238436 VEPZLDXFOWDFHO-RSORARKUSA-N 442.538 1.381 0 50 IDAA O=C(CCS(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 2730141 CSWYLUFLJOAPLM-UHFFFAOYSA-N 428.557 1.445 0 50 IDAA O=C(NCCN1CCOCC1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860576 HWLTWWFMBQRUEX-KRWDZBQOSA-N 429.970 1.330 0 50 IDAA COC(=O)CN(CCN1CCN(C)CC1)C(=O)Cc1csc(Cc2ccc(F)cc2)n1 225596549 WZPOJAYIIKOSAX-UHFFFAOYSA-N 448.564 1.665 0 50 IDAA CN(CCOc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1cn(C)nc1-c1ccccc1 431455011 ALOTVXIGJKGWDA-UHFFFAOYSA-N 443.529 1.955 0 50 IDAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)NCCN2CCNC(=O)C2)c1 781406668 QTKRIMPFSUATHQ-OAQYLSRUSA-N 426.517 1.372 0 50 IDAA COc1ccccc1-n1cc(C(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)cn1 952970447 VVAFMALGLKCBOJ-UHFFFAOYSA-N 433.534 1.369 0 50 IDAA Nc1nc(C(=O)N[C@@H](c2ccc(OC(F)F)cc2)C(F)(F)F)nc(N2CCOCC2)n1 1466769978 DAYRGLBVTYPQFE-NSHDSACASA-N 448.352 1.925 0 50 IDAA CC1(C)[C@]2(C(=O)N3CCN(C(=O)[C@]45CC[C@](C)(C(=O)O4)C5(C)C)CC3)CC[C@@]1(C)C(=O)O2 2137534 LHLRTIIKMVJLPU-NVPYSNMXSA-N 446.544 1.901 0 50 IDAA biogenic O=C(Cc1cccc(C(F)(F)F)c1)NCCn1cc(C(=O)NCc2ccccn2)nn1 14986521 PUSHBBQVDRFPJF-UHFFFAOYSA-N 432.406 1.981 0 50 IDAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N3CCC(C(N)=O)CC3)CC2)cc1 245256357 PQCUXNWVBIGKHI-JCNLHEQBSA-N 437.562 1.504 0 50 IDAA CC(=O)N1C[C@H](C(=O)N2C[C@H](C[C@H]3COCC(=O)N3)c3ccccc32)Oc2ccccc21 805258689 LBMZSEJJJJIHLQ-PNLZDCPESA-N 435.480 1.836 0 50 IDAA CN1CCN(S(=O)(=O)N2CCN([C@@H](C(=O)O)c3cc4ccccc4s3)CC2)CC1 1529099109 QODAFJAEKARPIN-GOSISDBHSA-N 438.575 1.137 0 50 IDAA COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)C2CCN(C(=O)C(C)C)CC2)cc1OC 1529115192 YXDUDRYHQPBAQT-NHCUHLMSSA-N 434.533 1.859 0 50 IDAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN[C@]3(CF)CCNC3)cc2)C1 1875355651 CVEFPEHWGUMLLL-QINHECLXSA-N 426.558 1.583 0 50 IDAA O=C(NC[C@@H]1CN(C(=O)c2ccnc(O)c2)Cc2ccccc21)c1ccnc2[nH]nnc12 1875361257 RACDHXGFLZDACK-OAHLLOKOSA-N 429.440 1.623 0 50 IDAA C[C@H](Oc1ccccc1F)C(=O)N1CCN(C(=O)c2cn(C3CCOCC3)nn2)CC1 2325735676 YYNIXNRWZJTSBA-HNNXBMFYSA-N 431.468 1.521 0 50 IDAA CC1(C)C(NC(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C1(C)C 2325897233 RNCPCLOKSHUITQ-CYBMUJFWSA-N 426.473 1.051 0 50 IDAA C[C@@H]1Cc2cccc(S(=O)(=O)N=[S@]3(=O)CCCN(C(=O)[C@H]4CCCO4)CC3)c2O1 2332238894 PCLSCCOKIWNEAC-GZYQQGLQSA-N 442.559 1.578 0 50 IDAA Cc1ccccc1OC[C@H](O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C 629403 SIKXLLMUFHIUSB-OAHLLOKOSA-N 439.472 1.387 0 50 IDAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCC3(CC2)OCCO3)cc1 2857938 YQNXHVRJOZBWFO-UHFFFAOYSA-N 435.531 1.813 0 50 IDAA CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)NC2=O)CC1 12159939 JIVDBUKQTYCSLL-GBXCKJPGSA-N 442.560 1.987 0 50 IDAA COc1cccc(CCC(=O)N2CCc3nnc(CNC(=O)c4ccncc4)n3CC2)c1 14958030 YCUULZDBZIZVNQ-UHFFFAOYSA-N 434.500 1.629 0 50 IDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1ccccc1)CC2 19745845 KSCAHFYIMYKHBB-UHFFFAOYSA-N 439.512 1.694 0 50 IDAA COc1ccc(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCC3)cc1OC 169764940 XAWMKMCFLQZIDA-UHFFFAOYSA-N 441.444 1.361 0 50 IDAA CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCC1(O)CN(C(=O)OC(C)(C)C)C1 242346907 ZKBYTEYSXLIDTE-MRXNPFEDSA-N 441.475 1.817 0 50 IDAA CN1Cc2cc(NS(=O)(=O)c3cccc(S(=O)(=O)NC4CC4)c3)ccc2NC1=O 479534134 VPNQWIGIDFYLQQ-UHFFFAOYSA-N 436.515 1.905 0 50 IDAA O=C(OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1nnc(O)c2ccccc12 745884810 FSGQBGJDKQQYMI-UHFFFAOYSA-N 426.454 1.538 0 50 IDAA CCOC(=O)[C@@H](NC(=O)[C@H]1Nc2ccccc2S(=O)(=O)N1)c1ccc(OC)c(F)c1 775223251 UPZSUUUICBZMTD-IRXDYDNUSA-N 437.449 1.285 0 50 IDAA NC(=O)c1ncn(C2CCN(C(=O)c3nn(-c4ccc(F)cc4F)cc3O)CC2)c1N 1857527953 KWCUKIABWMQDIR-UHFFFAOYSA-N 431.403 1.211 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(C(=O)NCCc4ccc(F)cc4F)cc3C2=O)C(=O)N1 2325887092 UJUGJCAQIGKICU-SFHVURJKSA-N 427.407 1.698 0 50 IDAA C[C@@H]1C[C@H](C(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)Cc2cccnc2)CCO3)CO1 2332238186 DBFVOIFKVHZMHZ-UEZBZPHSSA-N 449.573 1.872 0 50 IDAA CCOC(=O)C1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1 4818603 QCFZQLABHILRKD-UHFFFAOYSA-N 425.489 1.262 0 50 IDAA O=C(NCC(=O)N1CCn2c(Br)cnc2C1)c1ccc(Br)o1 170614503 AXTBZUOKCFKAMH-UHFFFAOYSA-N 432.072 1.773 0 50 IDAA CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O 229891739 OUTMWUYZKMKNAI-RDPSFJRHSA-N 448.479 1.357 0 50 IDAA CC(C)[C@H]1CN(C)CCN1C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 299758052 LCEDPVRUAAAWPE-HYBUGGRVSA-N 446.567 1.573 0 50 IDAA C[C@@H]1CCCN(c2cc(C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)ccn2)C1 461922041 TZMGQVBTHYWVND-QGZVFWFLSA-N 443.573 1.928 0 50 IDAA O=C(c1cnc2nc(O)nc(O)c2c1)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 498541946 UZEMSOQWSYIBJU-MRXNPFEDSA-N 449.515 1.505 0 50 IDAA Cc1c(S(=O)(=O)N2CCN(C(=O)c3cc(Br)cs3)CC2)cnn1C 2730100 SNNRFYFCGNYNLM-UHFFFAOYSA-N 433.353 1.699 0 50 IDAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNC(=O)[C@@H]3CCOC3)n2CC1 12217763 ZQNFBKVXAVPDLE-SJLPKXTDSA-N 441.532 1.396 0 50 IDAA CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cn1 13959986 BAUIRGLVKZRUMP-DMVFFGLYSA-N 438.509 1.633 0 50 IDAA CN(Cc1cccc(OCCN2CCN(C(=O)C3CCC3)CC2)c1)C[C@@H]1CCC(=O)N1 14982861 KSSGGXGEELRXHT-NRFANRHFSA-N 428.577 1.720 0 50 IDAA CC[C@H](CO)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3c(C)noc3C)c2)CC1 408525207 PGBVXTUFWBQHPH-QGZVFWFLSA-N 436.534 1.621 0 50 IDAA COc1cc2c(cc1CN1CCC3(CC1)CN(CC(=O)N(C)C)C(=O)CCO3)OCO2 1704331120 KPMQBBMVWNFBQY-UHFFFAOYSA-N 433.505 1.096 0 50 IDAA O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 815449 KNYNIKXOLFTUQV-UHFFFAOYSA-N 438.527 1.261 0 50 IDAA COc1cc(CNCCN2CCOC2=O)ccc1OC[C@H](O)CN1CCSCC1 11955355 AJWMJDCPGOYFJO-QGZVFWFLSA-N 425.551 1.026 0 50 IDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2ccnc(Cl)c2)CC1=O 14741019 QFDOOIZFHDJPFG-KRWDZBQOSA-N 446.891 1.563 0 50 IDAA COC(=O)CC1CCN(C(=O)CC[C@H]2NC(=O)N(Cc3ccc(OC)cc3)C2=O)CC1 223216426 QJSICWRQTOTQIM-GOSISDBHSA-N 431.489 1.698 0 50 IDAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCc3nnc(O)cc3C2)C1=O 776264919 VDLABNDXKWFKQS-QHCPKHFHSA-N 431.452 1.687 0 50 IDAA COc1cc(CN2CCC3(CC2)CN(Cc2nc(C)no2)C(=O)CCO3)cc2c1OCO2 1704315456 FNBRROFOFJQWJX-UHFFFAOYSA-N 444.488 1.899 0 50 IDAA O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1)N1CCOCC1 14976952 VXEAVDOZHNVIRA-SJORKVTESA-N 427.501 1.537 0 50 IDAA Cc1c(NC(=O)[C@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C 197534212 JREBQNPHYOUJNY-AWEZNQCLSA-N 447.451 1.905 0 50 IDAA Cc1c(C)[n+]([O-])c([C@@H](c2ccc3c(c2)n(C)c(=O)n3C)C2C(=O)OC(C)(C)OC2=O)n1C 263587481 HKKXGHSEBVZWTG-INIZCTEOSA-N 442.472 1.050 0 50 IDAA COc1cccc(-n2nc(C)c([C@@H]3COCCN3C(=O)CN3CCN(C)C(=O)C3)c2C)c1 444301351 DNBVVNVZPVFYIB-FQEVSTJZSA-N 441.532 1.172 0 50 IDAA COC(=O)CCc1nnc(NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)s1 487018867 VUFVTIDXULJWON-HNNXBMFYSA-N 433.465 1.950 0 50 IDAA CC1CCN(CCc2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)CC1 1875356353 UPTOEIHUIOYTAC-HXUWFJFHSA-N 436.516 1.303 0 50 IDAA CO[C@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)CCc2nc(O)c3cnn(C)c3n2)C1 2325715488 TXLPEERKVDHHSP-YOEHRIQHSA-N 448.487 1.775 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)NCc4ccc5c(c4)CCC5)cc3C2=O)C(=O)N1 2325887168 WWRZBZOYTNPCGB-OAQYLSRUSA-N 446.507 1.936 0 50 IDAA CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCc1c(C)nn(CC)c1C 11765275 UCGCSSLIUWFWKO-HXUWFJFHSA-N 427.549 1.925 0 50 IDAA CCN(CCn1cccn1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)c(C)c1C 12703360 CSGKXDDMAMCBFP-HXUWFJFHSA-N 427.549 1.748 0 50 IDAA CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)ncn2)CC1 72441523 NAPVJLDQLNSHOU-UHFFFAOYSA-N 438.504 1.018 0 50 IDAA C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H](Cn4ccnn4)C3)cc2)C[C@@H](C)O1 229972981 YNHHHLZSARFIDF-KZNAEPCWSA-N 447.561 1.628 0 50 IDAA O=C(Cn1nnnc1[C@H](c1ccccc1)N1CCOCC1)N(Cc1ccncc1)C1CC1 827873001 CRALEYWETIZZLJ-QFIPXVFZSA-N 433.516 1.681 0 50 IDAA CSc1nccc(N2CCC3(CC2)OCC[C@@](C)(NC(=O)c2ccccn2)[C@@H]3O)n1 1772807714 SSKRNFUDKYWCAY-AZUAARDMSA-N 429.546 1.902 0 50 IDAA Cc1c(C(=O)NS(C)(=O)=O)nnn1-c1cccc2c1CCN(Cc1ccccc1F)C2 1875390761 HFAFMYDTPYIDJH-UHFFFAOYSA-N 443.504 1.963 0 50 IDAA O=C(CC1CCC1)N=S1(=O)CCC2(CC1)C[C@H](NC(=O)[C@@H]1COCCO1)CCO2 2332238277 KBZNNVKPTDUYPB-HHMPKOGNSA-N 428.551 1.414 0 50 IDAA CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 9781402 UPERGPOUGIPIFU-UHFFFAOYSA-N 434.903 1.416 0 50 IDAA CO[C@@H]1CCCN(C(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)C1 12073374 FUFZLMWAIYKVHL-LJQANCHMSA-N 425.551 1.587 0 50 IDAA O=C1N[C@H](Cc2ccccc2)C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)C[C@H]12 14538542 LWMSALJTBZEPMU-FGZHOGPDSA-N 449.532 1.782 0 50 IDAA C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1CCC(OCc2ccccc2)CC1 474436390 WRPRLZYTAMNJQT-QFIPXVFZSA-N 429.517 1.810 0 50 IDAA COc1ccc(CN2CCCN(S(=O)(=O)N3CCCC3)CC2)cc1Cn1cccn1 824722626 DFBPUBSXKDMIEF-UHFFFAOYSA-N 433.578 1.788 0 50 IDAA COc1ccc(Cc2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1OC 951727034 VFJQPKYCKPFCLM-UHFFFAOYSA-N 437.547 1.933 0 50 IDAA COc1ccc(CN2C[C@@H](C(=O)O)C3(CCOCC3)C2)cc1OCCN1CCOCC1 1857682190 GCKDAKXYUVENJW-IBGZPJMESA-N 434.533 1.719 0 50 IDAA O=C(NCC[C@H]1CCCN(C(=O)c2cncc(-n3ccnn3)c2)C1)[C@@H]1CCCc2n[nH]cc21 1875361340 RUQXMHGGWUCWPM-VQIMIIECSA-N 448.531 1.864 0 50 IDAA COc1cc(C(=O)N2CCC[C@@](C)(CNC(=O)Cn3ccc(O)nc3=O)C2)ccc1Cl 1875361452 SNKQPMMGVAGNAK-NRFANRHFSA-N 448.907 1.670 0 50 IDAA COC(=O)CCCC(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1940197855 XIBKFZUPBOAUFH-IBGZPJMESA-N 431.533 1.749 0 50 IDAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(CC=C(C)C)C2)nn1 12245465 ZKOXLBBHMASGMS-XLIONFOSSA-N 427.505 1.971 0 50 IDAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(C(=O)c1nonc1C)CC2 14990987 ONSAOLMWCFQMQV-UHFFFAOYSA-N 443.485 1.238 0 50 IDAA COCCn1c(CN(C)C[C@H]2COc3ccccc3O2)cnc1S(=O)(=O)CC1CC1 20208610 NTFXQZIYTUQSCQ-SFHVURJKSA-N 435.546 1.985 0 50 IDAA Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCN(C)CC2)c(C)o1 20242080 BQLHUUJOZIFGQW-UHFFFAOYSA-N 448.589 1.627 0 50 IDAA O=C1NCCN(Cc2cccc(F)c2F)[C@@H]1CC(=O)N1CCC(O)(c2ccccn2)CC1 55326137 VZZJRWVAJOVQAG-GOSISDBHSA-N 444.482 1.561 0 50 IDAA C[C@@]1(c2nc(-c3cn(CCO)c(=O)nc3O)no2)CCN(C(=O)OCc2ccccc2)C1 904853703 MVFVLCSLRPEARK-OAQYLSRUSA-N 441.444 1.291 0 50 IDAA Cc1ncc2c(n1)[C@]1(CCCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C1)CC2 1704305961 YCPLLNSONVLSOE-OAQYLSRUSA-N 427.530 1.644 0 50 IDAA Cc1ccnn1CCC(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857722991 SMZSHRYUXHSZHW-UHFFFAOYSA-N 426.521 1.420 0 50 IDAA C[C@H]1CCN(C(=O)c2ccc3nonc3c2)C[C@@H]1CNC(=O)c1cn2cc[nH]c(=O)c2n1 1875359856 RKDBOFBKUWXOOJ-JSGCOSHPSA-N 435.444 1.087 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4c5ccccc5C[C@@H]4CO)ccc3C2=O)C(=O)N1 2325901366 AZBDCXMBBYUPFF-VQIMIIECSA-N 434.452 1.403 0 50 IDAA O=C1CS[C@H](c2ccccc2)N1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 711134 JJMMFKMSGDBJDS-QGZVFWFLSA-N 443.533 1.146 0 50 IDAA CSc1ccc(C(=O)N2CCc3c(c(C(=O)NCCN4CCOCC4)nn3C)C2)cc1 14531659 BJGWRKVQHDUUDD-UHFFFAOYSA-N 443.573 1.403 0 50 IDAA Cc1nonc1CC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 15075390 JWZRXCHHMXBPRO-SFHVURJKSA-N 426.521 1.683 0 50 IDAA Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 19799431 MJJZUNCRMYYCPW-UHFFFAOYSA-N 432.550 1.215 0 50 IDAA O=C(NC1CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 113491524 MMLDHJRGTZHNHV-LEWJYISDSA-N 433.508 1.753 0 50 IDAA C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 252694790 QAWUZTZYTDHJPF-VGWMRTNUSA-N 425.526 1.898 0 50 IDAA biogenic O=C(COCc1nc2ccc(F)cc2[nH]1)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 670444734 HTIOHSHGAKCRBP-YZPALWIMSA-N 449.530 1.902 0 50 IDAA Cc1cc(C(=O)N2C[C@@H](NC(=O)CC[C@@H]3NC(=O)NC3=O)C3(CCOCC3)C2)sc1C 1875334541 TXSSPNKGIAESQQ-GOEBONIOSA-N 448.545 1.091 0 50 IDAA CC(=O)NC1(CC(=O)N2CC[C@H](C)[C@@H](CNC(=O)c3cn4cc(C)nc4s3)C2)CC1 2325824342 YWOPXRBEQLUGFJ-BBRMVZONSA-N 431.562 1.977 0 50 IDAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1C)c(=O)n2C 12445535 HTPIRXDSYZPWHA-UHFFFAOYSA-N 430.848 1.791 0 50 IDAA COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCC(=O)N(CCCN3CCOCC3)C1)CC2 20453956 LHKNCWQUYAWUPJ-LJQANCHMSA-N 445.560 1.549 0 50 IDAA O=C(c1nc2ccccn2c1CN1CCC[C@@H](CN2CCOCC2)C1)N1CCOCC1 23338770 WEEBPTLLJALJOS-IBGZPJMESA-N 427.549 1.351 0 50 IDAA Cc1[nH]c2ccnn2c(=O)c1CC(=O)N[C@H](C)c1cc(F)ccc1N1CCC(O)CC1 748062137 JFLKKADCSILCFD-CYBMUJFWSA-N 427.480 1.851 0 50 IDAA Cc1nc(C)c(C(=O)N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CC3)C2)o1 1857698553 XLBPWBPIOOQXSG-HFJQGTKSSA-N 430.549 1.903 0 50 IDAA COC(=O)c1cnc(N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cn1 1857710056 GAZLSBWMDTXCGW-UHFFFAOYSA-N 426.477 1.080 0 50 IDAA Cc1[nH]nc(C(=O)N2C[C@@H](NC(=O)[C@H](C)Cn3ccnc3)[C@H](c3cnn(C)c3)C2)c1Cl 1875321930 BEQXTDCIDDIMIE-UHOFOFEASA-N 444.927 1.362 0 50 IDAA CN1C[C@H]2CN(c3cc4c(nn3)CCN(C(=O)[C@@H]3NCC5(CC5)c5ccccc53)C4)C[C@H]2C1 2325828185 ACUBNWZYSRMWMB-YDIMBITNSA-N 444.583 1.735 0 50 IDAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccc(F)cc4)CC3)C2)cn1 20045146 KOIPFLAJWXBPEP-SFHVURJKSA-N 449.552 1.304 0 50 IDAA CN(C)Cc1nc(C(C)(C)NS(=O)(=O)c2ccc(OCCn3cccn3)cc2)no1 253428531 LNEWOULBQJJBBW-UHFFFAOYSA-N 434.522 1.620 0 50 IDAA Cc1nc2nc(N)nn2c(C)c1CC(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 261392841 UEPFVRGKSGHNDV-UHFFFAOYSA-N 428.928 1.910 0 50 IDAA CN(Cc1ccc2c(c1)OCCO2)C(=O)C(=O)NCCOc1ccc2c(c1)CCC(=O)N2 2325707867 SFBZHIAQOTUXAF-UHFFFAOYSA-N 439.468 1.496 0 50 IDAA O=C1CC[C@@H](N2Cc3c(C(=O)NCc4cccc(C(F)(F)F)n4)cccc3C2=O)C(=O)N1 2325895487 BKSMUXQNEHEOIN-OAHLLOKOSA-N 446.385 1.791 0 50 IDAA COc1ccccc1CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1OC 14958766 PDZMNEFCQPFUJI-LJQANCHMSA-N 441.528 1.762 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2cn3nc(C)sc3n2)c1 15067012 UMTZFNYBXKYJOP-GOSISDBHSA-N 442.545 1.157 0 50 IDAA CCO[C@@H](C)c1noc(CN2CCN(C(=O)NCCC(=O)NC3CCCCC3)CC2)n1 465713181 CHBDHZVBHJOHMX-INIZCTEOSA-N 436.557 1.833 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)cc1 952984695 MGVJZYTUCLYWTL-UHFFFAOYSA-N 432.546 1.763 0 50 IDAA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)CCn1cnc2ccccc2c1=O 1323221045 FJINYQSDYILALP-OAHLLOKOSA-N 429.502 1.598 0 50 IDAA COc1ccc2c(c1)C(=O)N(C)C1CCN(CC1)C(=O)CCc1cn(nn1)CCCO2 1704317991 MCMCVGQSPKMONJ-UHFFFAOYSA-N 427.505 1.765 0 50 IDAA CN1CCN(c2cccc(Cl)c2CNC(=O)C(=O)NCc2ccn3ccnc3c2)CC1 2325728770 RMTNWQOMRIXALQ-UHFFFAOYSA-N 440.935 1.672 0 50 IDAA Cn1cc([C@H]2CCCCN2C(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1 2325897975 OJOJXHHTFUKBKR-QZTJIDSGSA-N 449.467 1.189 0 50 IDAA COC(=O)[C@@H](CCSC)NC(=O)CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1 14996997 RQAPUFMTHOYJHN-VFNWGFHPSA-N 436.530 1.798 0 50 IDAA C[C@]1(C2CCN(C(=O)Cc3ccsc3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 15006744 APZOFUBSNSPUEK-OAQYLSRUSA-N 434.562 1.172 0 50 IDAA O=C(c1cn(CCN2CCCCC2)nn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 15075169 IICFPVXTPYVEKF-UHFFFAOYSA-N 426.521 1.451 0 50 IDAA COC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19911663 ILWXFCVXVYSLSZ-WOJBJXKFSA-N 439.468 1.656 0 50 IDAA COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OC[C@H](O)CN1CCC(O)CC1 20452104 UDRSURAUOZZNHH-HXUWFJFHSA-N 444.528 1.910 0 50 IDAA Cc1cc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nc(N2CCOCC2)n1 65363808 PCEDYKJSIUCRNA-UHFFFAOYSA-N 437.953 1.786 0 50 IDAA O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 299754403 JZMHEXPQRVKICL-IKGGRYGDSA-N 435.480 1.618 0 50 IDAA biogenic Cc1[nH]nc(C(=O)N2C[C@@H](NC(=O)[C@@H](C)Cn3ccnc3)[C@H](c3cnn(C)c3)C2)c1Cl 1875321931 BEQXTDCIDDIMIE-VBNZEHGJSA-N 444.927 1.362 0 50 IDAA NC(=O)[C@H](NC(=O)[C@@H]1CC[C@H](n2cc(CNC(=O)c3ccccc3)nn2)C1)c1ccccc1 2325851302 VXISZMYJGJKTQW-HLAWJBBLSA-N 446.511 1.892 0 50 IDAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(NCCc3ccncc3)CC2)cc1 20109883 SVODSUWIVJSYOU-UHFFFAOYSA-N 437.588 1.945 0 50 IDAA COc1cc(OC)cc(C(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)c1 67604903 CWWIFGXRNWHFIW-UHFFFAOYSA-N 427.505 1.601 0 50 IDAA O=C(NCc1ccccc1)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 169779302 MIZSXQXUUSOBQT-UHFFFAOYSA-N 441.509 1.616 0 50 IDAA CN(C)C[C@]12CN(Cc3ccc(Cl)s3)C[C@@H]1CN(C(=O)CN1CCOCC1)C2 1772818371 RDOSXCMYDVZHQH-OXQOHEQNSA-N 427.014 1.556 0 50 IDAA CCN1C[C@H](C(=O)N2CCCCC[C@H](NC(=O)[C@@H]3CCC[C@H](C(N)=O)C3)C2)CCC1=O 2325863961 BEUCCZMUPOLACP-MANSERQUSA-N 434.581 1.424 0 50 IDAA CN1CCC[C@H](C(=O)NCCc2nnc3n2CCN(Cc2ccccc2Cl)CC3)C1 12182964 YZLVZRORFDZNKY-SFHVURJKSA-N 430.984 1.990 0 50 IDAA CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)c(C)c2C)CC1 12592773 RHKKNUVUMYCTSD-LJQANCHMSA-N 446.548 1.303 0 50 IDAA Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)OCCOc2ccccc2)cc1 95918107 PCMQHERBTFYJAX-IBGZPJMESA-N 448.545 1.527 0 50 IDAA CC(=O)N[C@@H]1[C@H](Sc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 200623804 VADVOLSTRCVERX-CXQPBAHBSA-N 439.486 1.435 0 50 IDAA CC(C)(O)CN1CCN(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)CC1 1875257137 WKTMWWIOMPNQOB-HXUWFJFHSA-N 430.549 1.775 0 50 IDAA Cn1nc(CNC(=O)c2cccc(=O)n2C)c2c1CCN(C(=O)c1cccc3[nH]ccc13)C2 1875343444 IYDBDFOXJJEWPK-UHFFFAOYSA-N 444.495 1.729 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(C(=O)NC[C@H](O)c4ccc(Cl)cc4)cc3C2=O)C(=O)N1 2325887185 XIQDQLJZSCRUCY-ROUUACIJSA-N 441.871 1.564 0 50 IDAA CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(I)cc1 1161928 ORFHQMIRWBBCOA-UHFFFAOYSA-N 445.282 1.769 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3c(C)cccc3n2)cc1C 11934799 CXPHKJNHGIAFQB-HXUWFJFHSA-N 435.528 1.967 0 50 IDAA CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1 35388662 SHHWORREJAFQGS-UHFFFAOYSA-N 438.550 1.572 0 50 IDAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O 38263373 SJPSXDYBIIGRQJ-YMQHIKHWSA-N 438.429 1.286 0 50 IDAA COc1ccccc1CCc1nnc(CCC(=O)N2CCN(CC(=O)NC(C)C)CC2)o1 39445548 JBGRIFVQFAGUCT-UHFFFAOYSA-N 443.548 1.465 0 50 IDAA O=C(C1CCN(C2CCN(Cc3ccc4c(c3)OCCO4)CC2)CC1)N1CCOCC1 67690487 IPPFRIDOORUROR-UHFFFAOYSA-N 429.561 1.993 0 50 IDAA C[C@@H]1CN(S(=O)(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)CC[S@](=O)C1 225828569 FOTWHRRBPFGJJR-XRYQAYHESA-N 428.576 1.818 0 50 IDAA Cc1nn([C@@H]2CCOC2)cc1C(=O)N1CCO[C@H](Cn2cc(-c3ccc(F)cn3)nn2)C1 1875320070 FJOZXYNLWMNTIZ-SJORKVTESA-N 441.467 1.487 0 50 IDAA O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)c3ccc(F)cc3)C[C@H]12 14733375 CJUXYWVKHSDKBY-RBUKOAKNSA-N 427.501 1.911 0 50 IDAA O=C(CCn1cnnn1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 15062455 RKAUYDMEYHBOAB-SFHVURJKSA-N 437.470 1.895 0 50 IDAA CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)O 15722023 TUMZHRRIVIEDCX-SZMVWBNQSA-N 433.505 1.908 0 50 IDAA in-vitro O=C(Nc1ccc(Cn2cncn2)cc1)C(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O 762014503 JPFAENAFIVJPOE-FQEVSTJZSA-N 432.484 1.572 0 50 IDAA CN1CCN(c2ccc(NC(=O)c3cc(=O)n4[nH]cnc4n3)cc2Br)CC1 1875261558 INWLJJOOEUHSPL-UHFFFAOYSA-N 432.282 1.184 0 50 IDAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)[C@@H]1CCc2nn[nH]c2C1)c1cncs1 1875361559 VJRDUWGRCGJROA-KGLIPLIRSA-N 430.534 1.194 0 50 IDAA Cc1ncc(CCC(=O)N[C@H]2C[C@H](NC(=O)c3cccc4c3C(=O)NC4)C23CCC3)c(O)n1 1875389719 ZFIAIDAJXNVBHZ-ROUUACIJSA-N 449.511 1.524 0 50 IDAA O=C1CC[C@@H](N2Cc3c(C(=O)NC4CCC5(CCNCC5)CC4)cccc3C2=O)C(=O)N1 2325895886 LVHGLWJNKNXTCP-LJQANCHMSA-N 438.528 1.490 0 50 IDAA COc1cc(CNCCOc2cccnc2)ccc1OC[C@H](O)CN1CCC(O)CC1 12306593 YLXZGJUPOCJOQU-HXUWFJFHSA-N 431.533 1.455 0 50 IDAA COCc1cc(CN2CCN3C(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)ccc1OC 14542821 NJVPBBBJQMQPEL-NHCUHLMSSA-N 439.512 1.301 0 50 IDAA COC(=O)[C@@H]1CCCCN1C(=O)c1cc(NCCO)cc(S(=O)(=O)N2CCCC2)c1 14542824 ASWJPXSOKCRWEX-SFHVURJKSA-N 439.534 1.043 0 50 IDAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14752212 UMMZAOUZNDQERZ-UHFFFAOYSA-N 446.529 1.715 0 50 IDAA Cc1nc(CN2CCN(C(=O)c3cn(C[C@@H]4COc5ccccc5O4)nn3)CC2)cs1 20452604 XPPZKEIHVRLCHP-QGZVFWFLSA-N 440.529 1.841 0 50 IDAA CC(C)NC(=O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 225494151 GHGMSPMHFQGMTR-UHFFFAOYSA-N 438.594 1.099 0 50 IDAA COc1ccc(CN2C(=O)N[C@H](CC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)C2=O)cc1 334159479 CSOJIBDUSPFKHQ-RLLQIKCJSA-N 428.533 1.886 0 50 IDAA C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(C)(C)CN(C)C 461687950 JRRZONIARLZAMT-HNNXBMFYSA-N 437.610 1.849 0 50 IDAA O=C(NCC(=O)N1CCc2ccccc2C1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 729532214 VFWUISAQDVFXTL-RTWAWAEBSA-N 437.496 1.460 0 50 IDAA COc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3)cc1 9252580 ZXYOTYDEJLGSII-SFHVURJKSA-N 428.470 1.340 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1ccncc1)CC2 20601222 OHZSCKLVRPQPSU-LJQANCHMSA-N 426.565 1.697 0 50 IDAA O=C(N[C@@H]1C=CS(=O)(=O)C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 252444419 WCZIOJIMYNHZLV-IIAWOOMASA-N 430.523 1.337 0 50 IDAA COc1ccc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cn1 1857736540 LPLSVRNEOCJPTJ-UHFFFAOYSA-N 425.489 1.543 0 50 IDAA C[C@H]1CN(c2ccc(C(=O)Nc3ccc(CC(=O)NCC(=O)O)cc3)cn2)C[C@H](C)O1 1875359996 WAJOJLQXJTXQKY-GJZGRUSLSA-N 426.473 1.691 0 50 IDAA O=S1(=O)N(CCCO[C@@H]2CCOC2)c2ccccc2N1CCCO[C@@H]1CCOC1 2325734273 RWQZKXAAJHVHGU-QZTJIDSGSA-N 426.535 1.949 0 50 IDAA O=C(c1cn(CCCNS(=O)(=O)c2ccccc2Cl)nn1)N1CCSCC1 14979275 ARXCZGDQKWEUIT-UHFFFAOYSA-N 429.955 1.489 0 50 IDAA O=C1CC[C@@H](C(=O)NCc2nnc3n2CCN(Cc2cccc(C(F)(F)F)c2)CC3)N1 20637639 UWAQQDMCLMXMNY-HNNXBMFYSA-N 436.438 1.250 0 50 IDAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(C)C[C@@H]2C(C)C)(c2cccc(OC)c2)C1=O 23192648 RNRSGSIOVQRNQZ-YKSBVNFPSA-N 445.560 1.527 0 50 IDAA O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O 409413663 JXSYFQMYLKJVGB-MAUKXSAKSA-N 427.482 1.189 0 50 IDAA CCC[C@@H](C)NS(=O)(=O)c1ccc(NC[C@H]2CCCN2c2cc(NC)ncn2)nc1 462819139 WZFWRYHBJNLEAO-HZPDHXFCSA-N 433.582 2.461 0 50 IDAA CCN(Cc1cccc2c1OCO2)C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325896223 UHMPYAWYQGPZKA-SFHVURJKSA-N 449.463 1.839 0 50 IDAA Cn1cc(I)c(C(=O)Nn2c(S)nc3ccccc3c2=O)n1 2789952 YLTIDXUQIVHQET-UHFFFAOYSA-N 427.227 1.407 0 50 IDAA COc1cccc(-c2cc3c(=O)n(CCNC(=O)C4CCN(C(C)=O)CC4)ccn3n2)c1 169777081 QIEVFNPCILWANJ-UHFFFAOYSA-N 437.500 1.546 0 50 IDAA COC(=O)c1cc2n(n1)CCN(C(=O)[C@@H]1CC(=O)N(c3nc4ccccc4s3)C1)C2 1857719714 SEKBCUQOCYGBKE-GFCCVEGCSA-N 425.470 1.675 0 50 IDAA C=CC(=O)NCc1cn(-c2cccc(CNC(=O)[C@@H]3Oc4ccccc4O[C@H]3C)c2)nn1 1875383423 TVBVLQLCQFHWMX-OYHNWAKOSA-N 433.468 1.914 0 50 IDAA Cc1ccc(C(=O)N2CCN3C(=O)[C@H]([C@@H](C)OCc4ccccc4)NC(=O)[C@H]3C2)cc1F 14748922 XAVYPAFIJDIPLW-HBGVWJBISA-N 439.487 1.891 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(NCCCN1CCOCC1)n2CCCc1ccccc1 19973828 XIRBATSNFNDZKW-UHFFFAOYSA-N 426.521 1.190 0 50 IDAA O=C(NCCn1c(=O)c(O)nc2ccccc21)C1CCN(c2ccc(Cl)nn2)CC1 252485326 GRHXZCFRLILJTJ-UHFFFAOYSA-N 428.880 1.578 0 50 IDAA C[C@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 252694904 RSCLXFAWZIXTNW-AJNGGQMLSA-N 443.566 1.808 0 50 IDAA biogenic COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2ccc(F)cc23)c1 253385991 VDTPQSMPHAKDCF-RULACWDSSA-N 429.448 1.988 0 50 IDAA COCCn1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)cc2c1=O 334162242 QQWYODDHSCFEAZ-AOIWGVFYSA-N 445.545 1.707 0 50 IDAA O=C([C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1)N1C[C@@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2 888088360 QXBUGIPKDVFIFO-OIPACUDHSA-N 439.491 1.914 0 50 IDAA CN(C)CCCNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O 1857526867 DTVRTHLEPUVSKH-INIZCTEOSA-N 438.484 1.719 0 50 IDAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1n[nH]c2c1CCCC2 1857677165 YNBYMJHGFSJQEM-SFHVURJKSA-N 429.565 1.368 0 50 IDAA CC[C@@H](C(=O)Nc1ccc(OC)cc1)n1cc(CN=c2nn[nH]n2-c2ccccc2)nn1 1875351773 HZUPMMVAPJUYRV-IBGZPJMESA-N 433.476 1.886 0 50 IDAA COc1ccc([C@@H]2[C@@H](c3nc(CC(N)=O)nn3C(C)(C)C)OCC(=O)N2C2CC2)cc1 2100480826 RJPZHWURTVABEB-UXHICEINSA-N 427.505 1.873 0 50 IDAA Cc1nc(NC[C@@H]2CN3CCCC[C@@H]3CO2)cc(=NC[C@H]2CN3CCCC[C@@H]3CO2)[nH]1 2325709731 LJUMHWXHJWTHHG-NCYKPQTJSA-N 430.597 1.537 0 50 IDAA Cc1ccnc2nc(C(=O)N=[S@](C)(=O)C3CCN(C(=O)Cc4cccs4)CC3)nn12 2332238777 KUWWMGPKRIHPMI-SSEXGKCCSA-N 446.558 1.966 0 50 IDAA COc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 9344469 KLRJLQQDTBSDOT-OAQYLSRUSA-N 436.512 1.375 0 50 IDAA O=C(Cn1[nH]c(=O)ccc1=O)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 12037397 PLFYPKSNBUKNAX-FQEVSTJZSA-N 438.459 1.428 0 50 IDAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 226914376 HNRXJCZEOHTRIT-PERZLDATSA-N 443.463 1.927 0 50 IDAA CN(C)CCCNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O 1857526868 DTVRTHLEPUVSKH-MRXNPFEDSA-N 438.484 1.719 0 50 IDAA O=C(c1ccccc1)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NCCCO)C1 1857696901 PVZAEBDAWIAISI-PQNGQFLHSA-N 429.561 1.518 0 50 IDAA CN(C[C@]1(O)CCN(Cc2ccccc2)C1)C(=O)NCCNC(=O)COc1ccccc1 1875263805 UPINSQHEVWVJFI-XMMPIXPASA-N 440.544 1.460 0 50 IDAA COC(=O)C[S@@](=O)c1ccc(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 1875357067 XYTHQSZZGAUMOO-FZEVHQGJSA-N 440.477 1.395 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCC(CN3CCOCC3)CC2)cc1 11699481 RCACMOGJLRRWAL-QFIPXVFZSA-N 428.577 1.256 0 50 IDAA COC(=O)CCN1C[C@@H](OCc2cccc(OC)c2)CN(C(=O)c2ccco2)CC1=O 14741502 VHUMJJBCEKLIHU-GOSISDBHSA-N 430.457 1.721 0 50 IDAA COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC 253412595 RLWSYIWXOMDGSP-UHFFFAOYSA-N 426.473 1.993 0 50 IDAA COc1cc(OC)cc([C@H](O)CNC(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)c1 735681927 GIFGDLCIALQBCW-LJQANCHMSA-N 437.518 1.632 0 50 IDAA C[C@H]1C(=O)Nc2cc(C(=O)N(C)S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2N1C 750682532 IBJRGWOOIXJUPX-LBPRGKRZSA-N 431.470 1.696 0 50 IDAA C[C@H](NC(=O)[C@H]1CC(=O)N(c2cnn(C)c2)C1)c1cc(F)ccc1N1CCN(C)CC1 1358030180 SHUNERUWIFYYJM-HOTGVXAUSA-N 428.512 1.541 0 50 IDAA COc1cc(OC)c(C[C@@H](C)NC(=O)[C@H]2Nc3cc(C)ccc3S(=O)(=O)N2)c(OC)c1 2325877597 VNMBFJRXOHUHOU-XCLFUZPHSA-N 449.529 1.798 0 50 IDAA O=C(O)CC[C@@H]1CCCN(C(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325895589 DPHGPVIOZCAOFA-SUMWQHHRSA-N 427.457 1.165 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)NC4CCC5(CCNCC5)CC4)ccc3C2=O)C(=O)N1 2325895698 GVOLQJJQKUYJFD-LJQANCHMSA-N 438.528 1.490 0 50 IDAA O=C(Nc1ccccc1Cl)N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1 14532381 WLOVIHHHAWFSLT-VHSSKADRSA-N 428.876 1.878 0 50 IDAA CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(CCN1CCOCC1)CC2 23310718 LENCTLLKCVVYKH-UHFFFAOYSA-N 427.549 1.380 0 50 IDAA CC(C)(C)OC(=O)N1CCN(c2cnc(NC(=O)CCN3C(=O)CCC3=O)cn2)CC1 170610480 GNMFPGZTRQEHHQ-UHFFFAOYSA-N 432.481 1.011 0 50 IDAA Cc1cc(C)n(CC(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)c(=O)n1 1857725178 LSIMSXURMVNHMZ-FPOVZHCZSA-N 428.537 1.048 0 50 IDAA CNS(=O)(=O)Cc1cccc(CNC(=O)N[C@@H]2COc3c(F)cc(F)cc3C2)c1 1875260489 JRGUIWZLATVHJW-INIZCTEOSA-N 425.457 1.817 0 50 IDAA Cc1ncc(CCC(=O)N2C[C@H]3CN(C(=O)c4cc5ccc(O)cc5[nH]4)C[C@H]3C2)c(O)n1 1875359042 RXOUIRHZDGAZQY-CALCHBBNSA-N 435.484 1.841 0 50 IDAA COc1ccc2c(c1)CN(C(=O)c1cccc3c1CN([C@H]1CCC(=O)NC1=O)C3=O)CC2 2325886984 PQGMAOCCGXWLHK-FQEVSTJZSA-N 433.464 1.655 0 50 IDAA O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc2c(c1)OCO2 1062090 CASMOSOILRWYCV-UHFFFAOYSA-N 434.470 1.131 0 50 IDAA COc1ccccc1N1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)CC1 8610871 AMIIAFMBQVUJJN-UHFFFAOYSA-N 435.484 1.211 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3nc(C)sc3n2)c(F)c1 11664644 FHJSDVXAXJOPIJ-KRWDZBQOSA-N 446.508 1.254 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)c(C)c1C 13009273 NDFUXBGYEQDONG-UHFFFAOYSA-N 428.518 1.799 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CNCCN3CCCCC3)cc2)CC1 20909414 FOAYCZAQWZITSC-JOCHJYFZSA-N 433.593 1.887 0 50 IDAA CCOC(=O)N1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@H]2CCCO2)CC1 23339181 VELMDBQWMJWMBR-GOSISDBHSA-N 440.566 1.520 0 50 IDAA CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6OC(C)=O 101679461 ZEBMMHUDQRRILP-JVVCCHRWSA-N 449.588 1.448 0 50 IDAA CC(=O)N1CCN(C(=O)CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccc(C)cc2)CC1 225486467 VREKFVOPOGKVES-FQEVSTJZSA-N 446.548 1.758 0 50 IDAA Cc1c(C)[n+]([O-])c([C@@H](c2cccnc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 263587253 DWNJHGMASYCEME-IBGZPJMESA-N 447.495 1.980 0 50 IDAA O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2nn[nH]c2C1 1848349813 YJLUBHOZZTYQIP-UHFFFAOYSA-N 443.471 1.351 0 50 IDAA CC(=O)N[C@H](CC(C)C)C(=O)NC[C@@H]1COCCN(C(=O)c2cccc3c2CCN3)C1 1875345079 RLBCAYAAHTYVIU-LAUBAEHRSA-N 430.549 1.410 0 50 IDAA O=C(NS(=O)(=O)CCCN1CCOC1=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819572 JOMHQOLASZYJCP-UONOGXRCSA-N 431.308 1.841 0 50 IDAA COc1ccc2c(c1)CN(C(=O)c1ccc3c(c1)CN([C@@H]1CCC(=O)NC1=O)C3=O)CCO2 2325896077 QLGAVNZDRLTYHB-LJQANCHMSA-N 449.463 1.491 0 50 IDAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)Nc4cccc5occc45)c3C2=O)C(=O)N1 2325897243 RREOGQVZVQFCSQ-INIZCTEOSA-N 446.419 1.885 0 50 IDAA CC(C)CN1C[C@H](OCc2ccccc2F)CN(C(=O)C2=NN(C)C(=O)CC2)CC1=O 14532745 VACSTMUEQQJVOW-KRWDZBQOSA-N 432.496 1.646 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)C[C@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O 223221304 RUALSOWGHQKWFF-IAGOWNOFSA-N 432.521 1.157 0 50 IDAA COc1ccccc1CCNS(=O)(=O)c1c2c(c(OC)c3c1OCO3)C(=O)N(C)CC2 263585910 NTLHJDBWNALCFG-UHFFFAOYSA-N 448.497 1.582 0 50 IDAA biogenic O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCC[C@@H]1c1nc(O)n[nH]1 328592080 WCARTRABIFRKLR-XJKSGUPXSA-N 437.497 1.804 0 50 IDAA O=C1C[C@@H](c2ccccc2C(F)(F)F)c2c(O)nc(N3CCN(CCO)CC3)nc2N1 828760523 VJLROLHFHQMNHR-ZDUSSCGKSA-N 437.422 1.789 0 50 IDAA O=C(Nc1cnn(CC(F)(F)F)c1C1CC1)C(=O)N1CC[C@@H]2CS(=O)(=O)C[C@@H]2C1 1875330615 VJQHOXITKOFRGT-NEPJUHHUSA-N 434.440 1.154 0 50 IDAA CC1=NO[C@](C)(C(=O)N[C@H]2CCOC3(CCS(=O)(=NC(=O)c4ccnnc4)CC3)C2)C1 2332238182 CZWTVRWWNPBTAX-UUJAJBICSA-N 449.533 1.468 0 50 IDAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)[C@@H]1CCc2nn[nH]c2C1)c1cn2cccnc2n1 2332239565 NQXWWFOZBUQLTL-CABCVRRESA-N 434.504 1.154 0 50 IDAA O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCC(=O)N2CCCCC2)s1 8994294 XYXHEOHHZIDIDD-UHFFFAOYSA-N 444.542 1.991 0 50 IDAA C[C@H]1CN(C(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)C[C@@H](C)O1 12303726 MGOVOWRAYYWNAN-IYBDPMFKSA-N 425.551 1.586 0 50 IDAA COc1ccc(CN(C)CCC2CCOCC2)cc1OC[C@H](O)CN1CCN(C)CC1 19229512 URYPYYXIOGGEMR-JOCHJYFZSA-N 435.609 1.931 0 50 IDAA COc1cc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)c(C)cc1C 65365045 SHOIZTWDYSIDFZ-UHFFFAOYSA-N 428.518 1.799 0 50 IDAA CCOC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)CC1 67612808 WMTOKZQPGMCISR-UHFFFAOYSA-N 437.562 1.179 0 50 IDAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NCc1ccccn1 245255425 HRINCFZBWCFHKL-IYARVYRRSA-N 444.557 1.599 0 50 IDAA O=C(c1cc2ncccn2n1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857733841 BCZOWUULGYZPKB-UHFFFAOYSA-N 435.488 1.182 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCC(C)(C)[C@H]3CN)c(Br)cc21 2325825618 XCTNUWUVEXMYCO-OAHLLOKOSA-N 445.383 1.778 0 50 IDAA CCn1cc(C(=O)N2CCC[S@](=O)(=NS(=O)(=O)c3cccnc3Cl)CC2)nn1 2325886416 WOHANDPZGFVCGB-HHHXNRCGSA-N 446.942 1.049 0 50 IDAA O=C1CCCOCC=CCOC[C@]2(CCNC2)C(=O)N2C[C@H](c3ccccc3)[C@H](C2)N1 2325894057 RWPSRVPOQCLPOS-ZFGGDYGUSA-N 427.545 1.460 0 50 IDAA CC1(C)CCN(S(=O)(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325896597 AUBPZUFYDRIACY-INIZCTEOSA-N 434.518 1.226 0 50 IDAA CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)NC(=S)N[C@]1(O)C(F)(F)F 8741825 OENWNEXPHLZYGC-HWWQOWPSSA-N 438.424 1.661 0 50 IDAA CCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 12098587 LHWBNWRYPLNCIH-HXOBKFHXSA-N 433.524 1.802 0 50 IDAA O=C(Nc1ccccc1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1 14754133 WLOVIHHHAWFSLT-KKXDTOCCSA-N 428.876 1.878 0 50 IDAA Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)Cc1ccc3c(c1)OCO3)C2 14999129 XKVIYQIWJDXYRX-UHFFFAOYSA-N 446.529 1.142 0 50 IDAA CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 38428909 GKTWLVVOULBRDU-BDHVOXNPSA-N 438.904 1.603 0 50 IDAA COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)C2=O)cc1 100188620 ORRXDXJQSZTCHS-HXUWFJFHSA-N 443.525 1.553 0 50 IDAA O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)OCCCCCO 170616669 KHIGCFZOYVDTRK-UHFFFAOYSA-N 426.491 1.475 0 50 IDAA CCN1CCO[C@@H](C(=O)N[C@@H]2CCC(=O)N[C@H]2C2CCN(C(=O)OC(C)(C)C)CC2)C1 240412833 FOBCPXCGCDBSHZ-LMMKCTJWSA-N 438.569 1.118 0 50 IDAA CCN1CCN(C[C@H](C)CNC(=O)[C@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)CC1 241144864 JTTBRRGIJWAMCM-LMNJBCLMSA-N 432.613 1.498 0 50 IDAA Cn1cc([C@H]2C[S@@](=O)CCN2Cc2nnnn2-c2ccc(C(F)(F)F)cc2)cn1 252572623 ZNMCIFBINBVLON-HOLBHBGLSA-N 425.440 1.720 0 50 IDAA O=C(Nc1cccc([C@H](O)CO)c1)C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O 785045486 DVARZIUISADYOF-LJQANCHMSA-N 425.416 1.639 0 50 IDAA COc1ccccc1C(=O)N[C@@H](C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)C(C)C 1875305768 HNSWLEZKNKDNIO-SOLBZPMBSA-N 435.521 1.546 0 50 IDAA C=CC(=O)N1CCC[C@H](C(=O)N2C[C@@H](NC(=O)OC(C)(C)C)[C@H](c3ccnn3C)C2)C1 1875371570 FXSNRLBBZNOKNB-GVDBMIGSSA-N 431.537 1.664 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)Nc4ccsc4)cc3C2=O)C(=O)N1 2325895662 GFVCOOHHVCRWHW-MRXNPFEDSA-N 440.481 1.904 0 50 IDAA CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)Cc1ccccc1F)CC2 14879465 MPLXRBUJVYGQGB-UWJYYQICSA-N 443.523 1.894 0 50 IDAA COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCC[C@H]2[C@@H](O)C(F)(F)F)c1 221987572 WELJPYWBBFTMBQ-GXTWGEPZSA-N 439.408 1.726 0 50 IDAA Cc1cc(C)nc(N2CCC(C(=O)N=c3cc(C)[nH]n3[C@H]3CCS(=O)(=O)C3)CC2)n1 334159274 QDALOYIDZCKJJR-KRWDZBQOSA-N 432.550 1.235 0 50 IDAA COc1ccc2cnn(CC(=O)N3C[C@@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N3C4)c(=O)c2c1OC 888088433 YSLUBMBJQCJZKU-XIRDDKMYSA-N 440.500 1.273 0 50 IDAA C[C@]1(c2cccc(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c2)NC(=O)NC1=O 915649848 JBUKAXNMKIYOBC-DHIUTWEWSA-N 447.451 1.073 0 50 IDAA COC(CNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)OC 2049513407 PRRPEPJBMJVELH-AWEZNQCLSA-N 441.440 1.386 0 50 IDAA CCN1C[C@H](C(=O)N2C[C@@H]3CC[C@H](NC(=O)c4cccc(C(N)=O)c4)[C@H]3C2)CCC1=O 2325864263 KQAYVXDFRHWIRT-RDGPPVDQSA-N 426.517 1.011 0 50 IDAA CC(C)c1csc(C(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)n1 2325895962 NOYZWUARWKNPKV-MRXNPFEDSA-N 426.498 1.958 0 50 IDAA COc1ccc(CNCCc2scnc2C)c(OC[C@H](O)CN2CCN(C)CC2)c1 20877893 LFJUGDNWCPBHHP-LJQANCHMSA-N 434.606 1.780 0 50 IDAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cc(C)nc(C)n1)C2 1857688477 LSZSPLIYMKWDHZ-SELNLUPBSA-N 430.549 1.990 0 50 IDAA COc1ccc([C@H](CC(=O)NCc2nc(C)no2)c2c(O)nc3ccccn3c2=O)cc1 2049513479 CZZOWOQAISNDLJ-INIZCTEOSA-N 435.440 1.939 0 50 IDAA CCOC(=O)C[C@H]1COCCN1Cc1c(C(=O)N2CCCN(C)CC2)nc2sccn12 11664013 VOGLVQBYCUJUEW-INIZCTEOSA-N 449.577 1.328 0 50 IDAA CC1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)CC1 67630285 IRDRJXJBJYPPAF-UHFFFAOYSA-N 436.622 1.616 0 50 IDAA O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CNC[C@@H]2Oc2ccc(cc2)CN1 1772701937 IIHJNKCDQMMOJK-VXKWHMMOSA-N 437.496 1.633 0 50 IDAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)[C@H]1CCc2nn[nH]c2C1)c1cncs1 1875361560 VJRDUWGRCGJROA-UONOGXRCSA-N 430.534 1.194 0 50 IDAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2cnc(O)n(C)c2=O)CC1 2325747543 WTDKGGBWZIXGRU-LZQZEXGQSA-N 445.564 1.202 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccc(F)cc3)CC1)n2Cc1ccccc1 759415 SHJDEZVDFBJUNM-UHFFFAOYSA-N 434.475 1.937 0 50 IDAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@H]2CCOC2)C1 14744161 HQNDXBPSBXAKOF-LEWJYISDSA-N 445.560 1.190 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CNCCc3ccncc3)cc2OC)CC1 19741746 MJYKSVBZKNXUHF-JOCHJYFZSA-N 428.577 1.800 0 50 IDAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCn2ccnc2C)cc(OC)c1 23337876 XTFJHHHGLBUWAF-FQEVSTJZSA-N 429.521 1.106 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)NCc4cccc(OC)c4)c2=O)CCCC3)no1 169763863 GDPKABPQOHFQDO-UHFFFAOYSA-N 439.472 1.284 0 50 IDAA O=C(CCn1c(O)nc2ccccc21)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 828005895 SOFNGFUDPRWXIO-ZOQSAPLSSA-N 431.540 1.816 0 50 IDAA Cn1nncc1-c1cs/c(=N\Cc2ccc(S(N)(=O)=O)cc2)n1CCOC1CCC1 1875255799 PBCAXRJQMZYBMO-VZCXRCSSSA-N 448.574 1.663 0 50 IDAA O=C1C[C@H]2CCCCN2CCCCN(c2ncc(F)c(N3CCOCC3)n2)CCCN1 2100533238 HDTJULMWEPOXPK-GOSISDBHSA-N 434.560 1.803 0 50 IDAA O=C(NCCn1cccn1)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncccn1)C2 2356157611 OCKDDOHGSMRICU-TXTKFYIRSA-N 439.564 1.187 0 50 IDAA CC[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)N[C@H](CSCc1ccccc1)C(=O)OC 6458742 NZGJQPDHMSCHRL-KGLIPLIRSA-N 436.559 1.814 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(Cc2nccn2C)C(C)C)cc1 12301326 GYOKJJOQZFKIME-FQEVSTJZSA-N 427.549 1.947 0 50 IDAA O=C1CC[C@H](C(=O)NCc2nnc3n2CCN(Cc2ccccc2-c2ccco2)CC3)N1 20453503 VFDOEVARIDEEBQ-GOSISDBHSA-N 434.500 1.491 0 50 IDAA Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)c1 65363961 VCRLKDPSQGHZBM-UHFFFAOYSA-N 431.562 1.749 0 50 IDAA CCOc1ccc(-c2cn(C3CN(C(=O)CNC(=O)COc4ccccc4)C3)nn2)cc1 170593245 YXRZSZLPZZUJBR-UHFFFAOYSA-N 435.484 1.922 0 50 IDAA COC(=O)CN1CCN(c2ccc(NC(=O)Cc3ccccc3[S@](C)=O)cc2)CC1 170610295 IXRLTUNADLHLLL-PMERELPUSA-N 429.542 1.900 0 50 IDAA CCCCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 245256873 UMQIEIRKFXRYNA-WKILWMFISA-N 427.542 1.943 0 50 IDAA CC[C@@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O 748751000 TUHINLCJPARVAW-IUODEOHRSA-N 439.559 1.669 0 50 IDAA COc1ccc(C(=O)CNC(=O)COc2c3c(cc4c2C(=O)N(C)CC4)OCO3)cc1 824646388 OWMGOPSFKLVZCN-UHFFFAOYSA-N 426.425 1.430 0 50 IDAA biogenic C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N=c4cc[nH]cc4)cn1c23 888103821 BCXUDZHUROSDKK-AWEZNQCLSA-N 437.475 1.915 0 50 IDAA Cn1cc(SCC(=O)N2CC(F)(F)C[C@H]2CNC(=O)c2cccc(C(N)=O)c2)cn1 1875331019 LNAWROZRKYKDKS-AWEZNQCLSA-N 437.472 1.277 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(-n4cc(COc5cccc(CO)c5)nn4)ccc3C2=O)C(=O)N1 1875355587 NKLPRNUKPMXFRO-HXUWFJFHSA-N 447.451 1.100 0 50 IDAA COc1cccc(CN2CCc3nnc(CNC(=O)[C@H]4CCCN(C)C4)n3CC2)c1OC 14957128 SDUXJKUQQWZWED-SFHVURJKSA-N 442.564 1.312 0 50 IDAA CCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cnn(CC)c3C)CC2)cc1 17095064 BFCANRIRGCYFQW-UHFFFAOYSA-N 426.564 1.469 0 50 IDAA COc1ccccc1OC[C@@H](O)CN1CCN(C[C@H](O)COc2ccccc2OC)CC1 19913296 SBVOXBJBJCUZFP-PMACEKPBSA-N 446.544 1.501 0 50 IDAA in-vitro COc1c2c(c(S(=O)(=O)NCCCc3ccccc3)c3c1C(=O)N(C)CC3)OCO2 263585798 MRCTWKADYGWRCU-UHFFFAOYSA-N 432.498 1.963 0 50 IDAA biogenic COCCN(CCOC)S(=O)(=O)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 913074265 JSUFUEFHDCQTCU-UHFFFAOYSA-N 447.426 1.344 0 50 IDAA Cc1cccc(C)c1OC[C@H](O)CNS(=O)(=O)c1ccccc1C(=O)N1CCOCC1 2202481 YHFQYZZGVOXVEI-GOSISDBHSA-N 448.541 1.494 0 50 IDAA CCCOc1ccc(N2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 2420887 BUTKIIHKPHFLGY-IBGZPJMESA-N 431.514 1.587 0 50 IDAA COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)C12CC3CC(CC(C3)C1)C2 4629777 IZWOHCZORIQPLZ-UHFFFAOYSA-N 429.521 1.278 0 50 IDAA O=C(c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1)N1CCN(c2ccccn2)CC1 12003328 FLYQTZFRNRSAOE-UHFFFAOYSA-N 434.905 1.764 0 50 IDAA COC(=O)CCC(=O)N1CCc2c(C(=O)OC)c(OCc3ccsc3)cc(=O)n2CC1 12190964 LHKRWKOEFUPAGR-UHFFFAOYSA-N 448.497 1.613 0 50 IDAA CC(C)Cc1cc(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)[nH]n1 12301324 PQDROMHCEFPCMS-UHFFFAOYSA-N 431.581 1.784 0 50 IDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2ccc(C)s2)CC1=O 14749128 MXFRMWBDNRQSCF-KRWDZBQOSA-N 431.514 1.884 0 50 IDAA Cc1cccc(N2CCN(C(=O)CCCC[C@@H]3[C@@H]4NC(=O)N[C@H]4CS3(=O)=O)CC2)c1C 245236990 AKQRRVNRROUZTE-FBBABVLZSA-N 448.589 1.359 0 50 IDAA COc1ccc(C2=NO[C@H](CNC(=O)NCc3nnnn3-c3ccccc3)C2)cc1F 802127242 JTPCVUQQHRJZAS-HNNXBMFYSA-N 425.424 1.802 0 50 IDAA Cc1cc(S(N)(=O)=O)c(C)cc1NC(=O)NCc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 1875329731 FZUHRPDKPPBYNP-HXUWFJFHSA-N 445.501 1.327 0 50 IDAA C[S@@](=N)(=O)CCCCc1cn(-c2cccc(C(=O)N3CC[C@](CO)(C(=O)O)C3)c2)nn1 1875354622 YOVLLSBPIOQZOM-PKHCJMHPSA-N 449.533 1.176 0 50 IDAA CC[C@H](NC(C)=O)C(=O)N1CC[C@@H]([C@@H]2CCN(C(=O)c3ncnc4ccsc34)C2)C1 1875362266 YNBNBKMVRSSDNS-OAGGEKHMSA-N 429.546 1.917 0 50 IDAA CCCc1cc(=O)[nH]c(SCC(=O)Nc2nnc(SCC(=O)NC(C)=O)s2)n1 10077366 CQJPSGOFQUNVPR-UHFFFAOYSA-N 442.548 1.060 0 50 IDAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cnn(C)c1)CC2 14732920 RZUNVARIAGLXCD-UHFFFAOYSA-N 426.521 1.651 0 50 IDAA O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Br)nc1O 170611641 SWGNWYGTFFKURY-UHFFFAOYSA-N 425.264 1.617 0 50 IDAA C[C@@H](C(=O)NCc1cccc(N2CCCS2(=O)=O)c1)n1nnc(-c2ccccc2)n1 462513610 WTPFEMWSDYZDKN-HNNXBMFYSA-N 426.502 1.757 0 50 IDAA C[C@@](COc1ccccc1)(NC(=O)CN1C(=O)Cn2c(cc3ccccc32)C1=O)C(N)=O 2325861245 KJIFUMJEZKBBAQ-QHCPKHFHSA-N 434.452 1.063 0 50 IDAA O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1cccs1 2207709 JMGUMSDHGHZOML-QGZVFWFLSA-N 436.371 1.727 0 50 IDAA O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1 229823447 XLFMQWRYWBHHCP-FVQBIDKESA-N 430.892 1.863 0 50 IDAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 245255223 GEUADDACMQBGLF-JYJNAYRXSA-N 444.575 1.083 0 50 IDAA O=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)CN3CCOC3=O)CC2)[C@H]1O)c1ccccc1 299777647 FCOYOODRMFFUBL-YADHBBJMSA-N 449.507 1.845 0 50 IDAA Cc1cc(N2CCN(Cc3cnc(N(C)CC(=O)O)nc3)CC2)nc(-c2ccccc2O)n1 1506431593 QMBLDPHBBXZXNF-UHFFFAOYSA-N 449.515 1.791 0 50 IDAA C[C@@H](CCn1cccn1)NC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 12112397 PDQLVRWYMJWBNH-KRWDZBQOSA-N 449.577 1.741 0 50 IDAA CN1CCN(CCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1 20819586 WIARJQCQIDTUQF-UHFFFAOYSA-N 436.500 1.225 0 50 IDAA COc1ccc(CN(Cc2nccn2C)C(C)C)cc1OC[C@H](O)CN1CCN(C)CC1 23373312 GEHMIHXHHPUXPP-OAQYLSRUSA-N 445.608 1.826 0 50 IDAA COC(=O)[C@@H]1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 210113675 AXUXNCRKZCBMKR-SEFVSHJNSA-N 426.443 1.472 0 50 IDAA COC(=O)[C@@H]1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 210113734 AXUXNCRKZCBMKR-VYIWNADRSA-N 426.443 1.472 0 50 IDAA CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)N[C@H]3CCc4nc[nH]c4C3)c2c1 461096311 GMODWVQNYRPZGO-ZDUSSCGKSA-N 443.529 1.981 0 50 IDAA C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCC3(CCOCC3)C2)n1CC1CCOCC1 1288852275 LZZVRQWXWIFKNZ-MRXNPFEDSA-N 441.598 1.712 0 50 IDAA Cc1ccc(S(=O)(=O)NC2CN(C(=O)CCNC(=O)c3c[nH]c4ccccc34)C2)cc1 1875260560 RFVYQNYOKQXJCG-UHFFFAOYSA-N 440.525 1.786 0 50 IDAA CC(=O)N1CCN(C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)CC1 11971387 JHFDRQZJHMUWKN-RUZDIDTESA-N 448.523 1.668 0 50 IDAA CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2CCO)(c2ccccc2F)C1=O 12184516 DNPVNJRZXHOCDH-HXOBKFHXSA-N 433.524 1.538 0 50 IDAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2Cl)CC1 12583731 ZCNOOBOECACROG-CQSZACIVSA-N 430.954 1.987 0 50 IDAA Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccnc(N4CCOCC4)n3)CC2)cc1C 72119294 YVJSIXAOKPFEME-UHFFFAOYSA-N 431.562 1.749 0 50 IDAA C[C@H](CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1nncn1C 225579107 ZLQSJHOJKGDFMQ-LLVKDONJSA-N 430.328 1.166 0 50 IDAA O=C(CCS(=O)(=O)N1CCOCC1)NC[C@@H](c1ccc(Cl)cc1)n1cccn1 240465895 GBFBVEZZEZNPGH-KRWDZBQOSA-N 426.926 1.294 0 50 IDAA COc1cc2cc(OC)c1OCCCn1cc(nn1)CCCC(=O)N(C)CCNC2=O 1704322565 LWDVMUXVOOMPGX-UHFFFAOYSA-N 431.493 1.289 0 50 IDAA COc1ccc(OC)c(CCNC(=O)c2cccc(N3C(=O)[C@@H](C)CS3(=O)=O)c2)c1 12003153 FNZFCCXWOUHULU-AWEZNQCLSA-N 432.498 1.989 0 50 IDAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cnn(C)c1)CC2 14749644 TTYOBKRLPLDUHS-UHFFFAOYSA-N 441.532 1.874 0 50 IDAA O=C(CC[C@H]1CCCN(C(=O)CN2CCOC2=O)C1)N1CCN(Cc2ccccc2)CC1 19228873 BYBNXZSYTMYIBN-OAQYLSRUSA-N 442.560 1.802 0 50 IDAA COc1ccc(CN2CCC(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1 334160765 LVPMTMUSYKBGNY-OAQYLSRUSA-N 436.512 1.917 0 50 IDAA CC(=O)Nc1cc(NC(=O)C(=O)N[C@@H]2CCN(Cc3ccccc3)C[C@@H]2CO)ccc1F 493604633 LNAVVNURWPMPFW-YLJYHZDGSA-N 442.491 1.722 0 50 IDAA CCN(C[C@@H](O)C(F)(F)F)C(=O)c1sccc1S(=O)(=O)N1CCC(CO)CC1 1467317039 FBIWSZDVQMEZGI-CYBMUJFWSA-N 444.497 1.526 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCN=c4ccnc(C5CC5)[nH]4)cc3C2=O)C(=O)N1 2325896457 YZOPBFDMFASSST-QGZVFWFLSA-N 433.468 1.222 0 50 IDAA O=C(NCCO)/C(=C\c1ccco1)NC(=O)c1ccccc1I 3004238 HMJBJSCWCGMRDD-GXDHUFHOSA-N 426.210 1.764 0 50 IDAA CCN(CCN1CCCC1)C(=O)C[C@H]1C(=O)NCCN1Cc1cc(OC)cc(OC)c1 12298045 XZBRGIRUQYHTAH-NRFANRHFSA-N 432.565 1.339 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCSc2nccn2C)c(F)c1 12302518 RMNAQGPCMKBBGG-KRWDZBQOSA-N 435.525 1.167 0 50 IDAA O=C1CCCN1CCCN1C[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)CCC1=O 12458860 UDEVSUHTBWDFFU-QGZVFWFLSA-N 446.573 1.284 0 50 IDAA O=C(CCC1CCN(C(=O)Cn2cnnn2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 15079571 LFENAMIFGUCILH-FQEVSTJZSA-N 425.537 1.083 0 50 IDAA COC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)ccc1Cl 19630798 NUMDPCOLICRBPO-UHFFFAOYSA-N 439.925 1.818 0 50 IDAA CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)NCc1ccccc1Cl)c(=O)n2C 20168549 FNSZWKWDZVQJBG-UHFFFAOYSA-N 444.875 1.550 0 50 IDAA Cc1ccc(-c2n[nH]c(C)n2)c(NC(=O)CN2CCN(c3nccn4cnnc34)[C@@H](C)C2)c1 441048709 GSAOFRATLJKHOM-HNNXBMFYSA-N 446.519 1.675 0 50 IDAA CCn1c(N)c(C(=O)CN[C@@H](CO)c2ccc(Cl)cc2C(F)(F)F)c(O)nc1=O 483257775 RIPQIFQAEILYQT-NSHDSACASA-N 434.802 1.729 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(C)(C)[C@@H]3CCCN3)c(Br)cc21 2325825276 KSVDALAWKVMXIM-HNNXBMFYSA-N 445.383 1.696 0 50 IDAA COc1cc(OC)cc(C(=O)NN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(N)=O)c1 1069042 VQUFNKGACGKXPI-MRXNPFEDSA-N 430.392 1.201 0 50 IDAA CCOC(=O)Cn1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)c(Cl)c1=O 12336659 ZZGGBXQOENHJLN-UHFFFAOYSA-N 434.880 1.919 0 50 IDAA in-vitro COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCOc3ccccc3C2)c1OC 12589130 ATMXLPUTWOUTKB-LJQANCHMSA-N 439.512 1.816 0 50 IDAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(C(=O)CC2CCCC2)CC3)CCN1 19842080 NCWKEWDUORHJMA-UHFFFAOYSA-N 449.555 1.968 0 50 IDAA CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(C(OC(C)=O)OC(C)=O)O1 101397033 SCTSXRAQMFCZOR-MPWIWIEXSA-N 443.408 1.129 0 50 IDAA O=C1C[C@@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CN1Cc1ccc2c(c1)OCO2 230278250 PYNPAQTUPDNUCS-FGTMMUONSA-N 435.480 1.571 0 50 IDAA biogenic COc1ccc(N2C(=O)N[C@@H](CCC(=O)NC[C@H]3COc4ccccc4O3)C2=O)cc1 253405876 INSQRGXVHOWCFX-IRXDYDNUSA-N 425.441 1.856 0 50 IDAA O=C(NCc1ccon1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1ncccn1)C2 2100541233 XLVJLBAMIDUROQ-ZWCUEREDSA-N 426.521 1.478 0 50 IDAA CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(N)=O 4574504 VUVQPEDNHSWZRJ-JONQDZQNSA-N 426.558 1.543 0 50 IDAA CC(C)N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@]2(O)[C@@H]3[C@@H]4[C@H]5[C@H]6C[C@@H]4[C@H]2[C@@H]6C[C@H]53)cc1 427989100 ADYPGJCUFRYCQY-VBCDKBITSA-N 430.570 1.954 0 50 IDAA O=C(NC[C@H]1CC2(CCNCC2)C(=O)O1)N1CCC[C@@H]1c1ncc(Br)cn1 2325853954 JDLSXOYLZUBJEW-ZIAGYGMSSA-N 438.326 1.771 0 50 IDAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(C)=O)C[C@@H]1NC2=O 2356161141 HRLZDYSNEHENTQ-RXVVDRJESA-N 439.468 1.112 0 50 IDAA CN(C)C(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)CC1 1425751 UNIIQFBTFCGNHT-UHFFFAOYSA-N 437.349 1.683 0 50 IDAA O=C(c1cn(CCCNS(=O)(=O)c2ccccc2OC(F)(F)F)nn1)N1CCCC1 12100163 ZNPQPKCBRUPVEI-UHFFFAOYSA-N 447.439 1.781 0 50 IDAA Cc1cc(CN(C)C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)on1 12438500 RHULHTSFFORUPQ-UHFFFAOYSA-N 436.534 1.905 0 50 IDAA O=C(Cn1nnnc1CN1CCOCC1)NC[C@H](c1ccccc1)N1CCCCCC1 12744598 NLVAGBWOMWOBDK-HXUWFJFHSA-N 427.553 1.239 0 50 IDAA COC(=O)c1c(OC)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1CC(OC)OC 224650140 XPBVFWUQOQKKLA-UHFFFAOYSA-N 440.399 1.471 0 50 IDAA in-vitro CN1CCN(CC(=O)N2CC[C@@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)CC1=O 952894425 QUPQYTSPNBVDAO-LJQANCHMSA-N 437.422 1.543 0 50 IDAA Cc1n[nH]cc1CNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O 1857526914 NJBXNVCCFAIKEN-MRXNPFEDSA-N 447.451 1.999 0 50 IDAA Cc1oc(-c2cnn(C)c2)nc1C(=O)NS(=O)(=O)c1nc(Br)cs1 1875357638 OURJKQJIURXTDD-UHFFFAOYSA-N 432.281 1.721 0 50 IDAA C[C@@H]1CCCC[C@]1(CNC(=O)C[C@H]1CCC(=O)NC1=O)NC(=O)COCc1cccnc1 1875360379 GZTGRSIXCWKWQX-JTUHZDRVSA-N 444.532 1.222 0 50 IDAA Cc1ncc(CCC(=O)N[C@@H]2C[C@H](NC(=O)c3cccc4c3C(=O)NC4)C23CCC3)c(O)n1 1875389717 ZFIAIDAJXNVBHZ-MSOLQXFVSA-N 449.511 1.524 0 50 IDAA C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 2325883048 SYZOSKMXTCRLJR-UHFFFAOYSA-N 434.562 1.367 0 50 IDAA O=C(COC(=O)CSCc1c[nH]c(=O)[nH]c1=O)Nc1nc(-c2ccccc2)cs1 2989711 CHWLYJNWHGKERJ-UHFFFAOYSA-N 432.483 1.602 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CNCCn3nc(C)cc3C)cc2)CC1 12579715 QITFCHMIBVEVPQ-JOCHJYFZSA-N 444.576 1.914 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cc(OC)ccc2OC)c(F)c1 12613297 OZYHLHQEPIDQGA-FQEVSTJZSA-N 445.491 1.858 0 50 IDAA CNC(=O)CNC(=O)c1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c1 225722714 HWDQUZUDXDWSGA-CYBMUJFWSA-N 444.513 1.125 0 50 IDAA COc1ccc(-c2nn(CN3CCC[C@H](CNS(C)(=O)=O)C3)c(=S)n2C)cc1 917466613 LQDBHOFBDLUPNC-CQSZACIVSA-N 425.580 1.845 0 50 IDAA CCN(CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H]2CCC[C@@H]21)S(C)(=O)=O 1295811417 VNOCLLMPOKCCOK-IKGGRYGDSA-N 438.598 1.670 0 50 IDAA O=C1CC[C@H](N2Cc3c(cccc3-n3cc(COc4cccc(CO)c4)nn3)C2=O)C(=O)N1 1875356244 LZZZSBXANCVZPF-FQEVSTJZSA-N 447.451 1.100 0 50 IDAA C[C@H](CC(=O)N[C@H]1CCOC2(CCS(=O)(=NC(=O)c3cnco3)CC2)C1)n1cccn1 2332238387 QCDDTRDLHKOJLC-DOYIUOGGSA-N 449.533 1.958 0 50 IDAA COC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl 2884424 ADOLTVMTEATKJU-SNVBAGLBSA-N 425.919 1.933 0 50 IDAA CCOC(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CCOC)C2=O)C1 12217792 NALPNZJGQBHYMT-WAIKUNEKSA-N 448.491 1.661 0 50 IDAA CCN(CCN1CCCC1)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1OC 12592214 ROSVIZRRCZYWFK-LJQANCHMSA-N 432.565 1.339 0 50 IDAA Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)n1 15671307 XVZAEJUDFLGAAV-UHFFFAOYSA-N 437.953 1.786 0 50 IDAA CCCCN(C(=O)CSc1nc2ncncc2[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 170599559 RAINOFISLCWJHA-UHFFFAOYSA-N 446.537 1.367 0 50 IDAA NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 227067166 RFKOLPRGCFYIKK-IBSUQTTCSA-N 440.459 1.640 0 50 IDAA Cc1ncc2c(c1CNC(=O)c1ccc(=O)[nH]n1)CCN(Cc1ccc3c(c1)OCCO3)C2 299774092 GHWMXIIMALJTLX-UHFFFAOYSA-N 447.495 1.733 0 50 IDAA Cc1cc(NC(=O)N[C@H]2CCN(S(C)(=O)=O)C[C@@H]2C)ccc1S(=O)(=O)N(C)C 1875341711 DPSMNWAVZUPHAA-ZFWWWQNUSA-N 432.568 1.037 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(C(=O)Nc4ccc(-n5ccnn5)cc4)cc3C2=O)C(=O)N1 2325886599 BOHZHXIYIXRHSA-SFHVURJKSA-N 430.424 1.281 0 50 IDAA Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](CNC(=O)c2ccc3c(c2)OCO3)C1 11662586 OYOSDVFHNMILNT-OAHLLOKOSA-N 434.518 1.596 0 50 IDAA CCn1cc(CNCc2ccc(OC[C@@H](O)CN3CCC(C(=O)OC)CC3)cc2)cn1 12711298 KXZRRPOHOBGUHQ-NRFANRHFSA-N 430.549 1.818 0 50 IDAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(C(=O)Oc3ccc(F)cc3)C[C@H]12 14733430 GWRGYJWAQIHXEB-RBUKOAKNSA-N 427.432 1.553 0 50 IDAA O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1ccc(O)cc1 253535364 VKTPGGFNZBXCNL-QGZVFWFLSA-N 425.441 1.885 0 50 IDAA CNS(=O)(=O)CCNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 440162209 PCFIPNNBSRAWBJ-UHFFFAOYSA-N 428.864 1.636 0 50 IDAA Cn1c(C(=O)NCCNC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)cc2ccccc21 886025412 NOOLKEBXECYXMM-GOSISDBHSA-N 447.495 1.555 0 50 IDAA C[C@@H](Cn1cc(-c2ccnc(C(=O)O)c2)nn1)NC(=O)c1ccc(C(N)=O)c(Cl)c1 1875355387 IRHVNHJPMLCVQL-JTQLQIEISA-N 428.836 1.609 0 50 IDAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CC[C@@H](c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325897490 XZENNYBBUMQDQK-YLJYHZDGSA-N 447.491 1.843 0 50 IDAA C[C@H](Cn1cncn1)NC(=O)c1coc(CN2CCN(C/C=C/c3ccccc3)CC2)n1 19335475 OSUDUSJQEAZDCW-MTCRFPMVSA-N 435.532 1.916 0 50 IDAA CC(=O)Oc1ccc(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 227057148 MWDJUKCLWRCKSS-PEYKTXOXSA-N 443.408 1.267 0 50 IDAA O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@H](CO)Cc1ccccc1 252572191 YXTSJNODMUGPAQ-DLBZAZTESA-N 425.441 1.150 0 50 IDAA Cn1c(=O)n(C)c2cc([C@@H](CC(N)=O)c3oc(CN4CCCCC4)cc(=O)c3O)ccc21 253415141 ZTECUYUIDJBKCP-MRXNPFEDSA-N 440.500 1.529 0 50 IDAA biogenic CS(=O)(=O)c1ccc(CC(=O)N2CC[C@H](O)[C@@](Cc3ccccc3)(C(=O)O)C2)cc1 1704352000 VGPXHIRZKOKDLA-UGKGYDQZSA-N 431.510 1.540 0 50 IDAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCCC(F)(F)CC4)cccc3C2=O)C(=O)N1 2325896801 HFTOQGJKVPEKHC-HNNXBMFYSA-N 435.427 1.474 0 50 IDAA COc1cc(CN2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)cc2c1OCO2 20212109 OVUUSHVGGSTFRU-RTBURBONSA-N 426.517 1.576 0 50 IDAA COc1ccc(CNCCN2CCCCC2=O)cc1OC[C@H](O)CN1CCCN(C)CC1 20448997 DKOAQSVLENFFAU-OAQYLSRUSA-N 448.608 1.175 0 50 IDAA Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)n1 21795891 RMGCSDQJNMSSLF-UHFFFAOYSA-N 440.504 1.747 0 50 IDAA Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])C[C@H]3C2)n1 116823166 MPDQVXKSEUGRGO-HOTGVXAUSA-N 434.460 1.791 0 50 IDAA CCOC(=O)[C@H]1CCCN(CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)C1 226946166 KSXXJFYABFYKSQ-HNAYVOBHSA-N 431.489 1.751 0 50 IDAA C[C@H](C(=O)NCc1cccc(N2CCCS2(=O)=O)c1)n1nnc(-c2ccccc2)n1 462513611 WTPFEMWSDYZDKN-OAHLLOKOSA-N 426.502 1.757 0 50 IDAA CC(C)(C(N)=O)C(=O)NC[C@H]1Cc2ccccc2CN1C(=O)CN1Cc2ccccc2C1=O 1875334213 DWPVWSPIUHXFLT-LJQANCHMSA-N 448.523 1.224 0 50 IDAA O=C(Nc1ccc(Br)cc1OC(F)(F)F)C(=O)N1[C@H]2CC[C@H]1C(=O)NC2 2325818991 LHHLAUHIZYOYNZ-WPRPVWTQSA-N 436.184 1.776 0 50 IDAA O=C(CCc1cn[nH]c1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 19787222 YMJDFDMQLBPKAU-HXUWFJFHSA-N 425.533 1.880 0 50 IDAA CNC(=O)CNC(=O)c1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1 225722686 HWDQUZUDXDWSGA-ZDUSSCGKSA-N 444.513 1.125 0 50 IDAA O=C(OCc1ccccc1)N1CC[C@@H](S(=O)(=O)N[C@@H]2CCCN(c3ncccn3)C2)C1 240886184 INPLAIZUXHTMNA-RTBURBONSA-N 445.545 1.776 0 50 IDAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc([C@H]3C=CC=NC3=O)no2)CC1 904755910 SRWIGQYYEFEBJX-OAHLLOKOSA-N 444.469 1.675 0 50 IDAA CC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nc(C3CC3)no2)C1 1857741175 GXJGQYHVDOBGML-KGVIQGDOSA-N 431.537 1.303 0 50 IDAA Cc1cnc(C)c(N2CCN(C(=O)C[C@H]3C(=O)NCCN3CCc3ccccc3)CC2)n1 11814416 JUTDKLKZAMYFIW-NRFANRHFSA-N 436.560 1.175 0 50 IDAA COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=S)NC[C@H]3CCCO3)CC2)c1 17096621 LBISWAJOCKHUQR-OAHLLOKOSA-N 429.564 1.064 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CNCCc3c(C)n[nH]c3C)cc2OC)CC1 20515087 VZOBWVSNTYZNEB-OAQYLSRUSA-N 445.608 1.745 0 50 IDAA O=S(=O)(c1cccnc1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 23373427 KNDYELZDDHBQCT-IBGZPJMESA-N 444.557 1.781 0 50 IDAA CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[C@@H]4[C@H]3[C@H]4C(F)(F)F)cc2)CC1 252666128 AOTLZFKNAGUPTO-ULQDDVLXSA-N 445.463 1.562 0 50 IDAA Cc1ccc(S(=O)(=O)NCCCNC(=O)Cc2ccc(-n3nnnc3C)cc2)cc1 827848352 GPRQNPLCMAUUMC-UHFFFAOYSA-N 428.518 1.306 0 50 IDAA Cn1nc2c(c1-c1cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn1)CCCC2 1875355970 IMODLDUMZWCAPE-IBGZPJMESA-N 445.483 1.308 0 50 IDAA COc1cc(CNCCCOc2cccnc2)ccc1OC[C@H](O)CN1CCOCC1 11821857 UMYLDWSMEGVETJ-HXUWFJFHSA-N 431.533 1.721 0 50 IDAA O=C1CCCN1CCCN1C[C@H](OCC2CC2)CN(C(=O)Cc2cccs2)CC1=O 14530386 LSNCAAOZNOHZSU-SFHVURJKSA-N 433.574 1.769 0 50 IDAA C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C[C@H](C)O1 20503620 LUMWJJMBXPLGOI-IRXDYDNUSA-N 425.533 1.676 0 50 IDAA COc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)c(OC)c1 38528113 UWNBGBSNBLPWHL-UHFFFAOYSA-N 428.493 1.685 0 50 IDAA COCCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 245256083 NMDJECBMURUXQS-SHTZXODSSA-N 445.969 1.304 0 50 IDAA O=C(C[C@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H](CO)Cc1ccccc1 252536202 HVYRLYZWJHFKQE-GHTZIAJQSA-N 434.496 1.945 0 50 IDAA CCC[C@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)CCN1CCOC 499444154 FABCHTZAYAOUJY-INIZCTEOSA-N 444.623 1.325 0 50 IDAA COCCN(CCOC)C(=O)CC1(N2Cc3ccccc3C2=O)CCN(C(C)=O)CC1 1772501159 RKXZXKFQYFUCMP-UHFFFAOYSA-N 431.533 1.535 0 50 IDAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1ccc2c(c1)CCO2 1857679433 LPOGBVLJJGQPAO-OAQYLSRUSA-N 427.545 1.701 0 50 IDAA Cn1nccc1COCC(=O)N1CCC[C@H](n2cc(-c3ccnc(C(=O)O)c3)nn2)CC1 1875355487 LHSKCJIRXFCJGU-INIZCTEOSA-N 439.476 1.542 0 50 IDAA O=C1CCNCC=CCNS(=O)(=O)c2cccc(c2)C(=O)N[C@@H](C2CCCCC2)CN1 2325888499 YIHYSJXLEMEEJW-HXUWFJFHSA-N 448.589 1.309 0 50 IDAA C[C@@H]1Cc2cccc(S(=O)(=O)N=[S@@]3(=O)CCCN(C(=O)[C@@H]4CCCO4)CC3)c2O1 2332238892 PCLSCCOKIWNEAC-FYDWXBLCSA-N 442.559 1.578 0 50 IDAA Cc1nc(C)n(C[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 10233302 CESURPBUBOXWTK-CYBMUJFWSA-N 425.942 1.718 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCOc2cccnc2)cc1 11938365 SSEKDAVXBHDYSY-NRFANRHFSA-N 426.517 1.756 0 50 IDAA NC(=O)C1(NC(=O)CN2C(=O)COc3cc(Br)ccc32)Cc2ccccc2C1 1875259343 UVDDDIWNCOIBFG-UHFFFAOYSA-N 444.285 1.314 0 50 IDAA Cc1ccc(S(=O)(=O)NC2CN(C(=O)c3ccc4c(N(C)C)ncnc4c3)C2)cc1 1875260572 VOZSSJJZZWZAEE-UHFFFAOYSA-N 425.514 1.807 0 50 IDAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)[C@H]1CCc2nn[nH]c2C1)c1cncs1 1875361558 VJRDUWGRCGJROA-KBPBESRZSA-N 430.534 1.194 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(F)cc1 2768935 CTRANMPOYHMYAR-VUZIPCMWSA-N 426.473 1.671 0 50 IDAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H]2C(=O)OC)(c2ccccc2OC)C1=O 11814559 LUHNLVFHRSOYCR-SBUREZEXSA-N 446.500 1.283 0 50 IDAA CCOc1ccccc1CN1CCc2nnc(CNC(=O)[C@H]3CCCN(C)C3)n2CC1 12035475 ZNRWWRRWOJIMRC-IBGZPJMESA-N 426.565 1.693 0 50 IDAA COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)c1 65365871 FPYNZWHXTJLGLH-UHFFFAOYSA-N 447.561 1.913 0 50 IDAA CS(=O)(=O)N1CCN([C@@H](c2ccccc2Cl)c2sc3ncnn3c2O)CC1 218609981 LUMKPMPFAOBUNI-ZDUSSCGKSA-N 427.939 1.816 0 50 IDAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C[C@@H]1O 1529155327 RAFIDOHMHAOTQK-KXBFYZLASA-N 439.965 1.978 0 50 IDAA CN1C(=O)CCCN(C(=O)c2cc[nH]c2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875240280 PEHVZYVJYSEEFW-MRXNPFEDSA-N 426.521 1.120 0 50 IDAA CCS(=O)(=O)C[C@H](C)NC(=O)CSCc1cn(-c2ccsc2C(=O)O)nn1 1875355283 GDAATQKXINSJLX-JTQLQIEISA-N 432.549 1.200 0 50 IDAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)CC1 784209 ZNHBIIQYQIUNTF-UHFFFAOYSA-N 428.507 1.272 0 50 IDAA Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](Cn3cccn3)C(C)(C)C)C2)cnn1C 13960423 DKSOAKDEESCACL-AEFFLSMTSA-N 436.582 1.557 0 50 IDAA NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3c(Cl)cccc3Cl)CN2C1=O 14543018 XFGDPQNFPXAWKI-BPNCWPANSA-N 428.320 1.712 0 50 IDAA Cc1ncc2c(c1CNC(=O)c1cnccn1)CCN(C(=O)Cc1ccc3c(c1)OCO3)C2 14988168 YUJQMSGYQZAUGR-UHFFFAOYSA-N 445.479 1.966 0 50 IDAA C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccc(CO)o1)CC2 19739744 NJMIAVCYWGHESQ-MRXNPFEDSA-N 425.489 1.678 0 50 IDAA COC(=O)[C@@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19911670 ILWXFCVXVYSLSZ-VQTJNVASSA-N 439.468 1.656 0 50 IDAA COc1cc(C(=O)NCC(=O)N[C@@H]2CCCN(c3cc(C)nn3C)C2)cc(OC)c1OC 225526308 NQSUJSZYWXWVIT-MRXNPFEDSA-N 445.520 1.269 0 50 IDAA CNC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](SC(N)=C4C(=O)Oc5ccccc5[C@H]43)C2=O)cc1 245312623 WOBLPFFOUXIMJB-ZMSDIMECSA-N 435.461 1.524 0 50 IDAA CN1CCC(C)(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3Cl)CCO2)CC1 253428503 QLZFOPBXELWFQK-INIZCTEOSA-N 429.970 1.578 0 50 IDAA NS(=O)(=O)c1ccc(CCN[C@@H]2CNC(=O)c3cc(-c4ccc(F)cc4)nn32)cc1 263617518 OEDCDBRDPDDVKH-IBGZPJMESA-N 429.477 1.411 0 50 IDAA O=C(C1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CCCN(Cc2cccc(F)c2)CC1 1506423408 IFYRJBMVWNQUKC-NRFANRHFSA-N 437.581 1.759 0 50 IDAA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc(N2CCN(C)CC2)cc1 1529134192 OXKITXGSHIIVEQ-IBGZPJMESA-N 431.562 1.864 0 50 IDAA CCN1C[C@H](C(=O)N2CCC3(CC2)C[C@@H]3NC(=O)c2cccc(C(N)=O)c2)CCC1=O 2325864384 NIFZVPSYFMERMA-MSOLQXFVSA-N 426.517 1.155 0 50 IDAA Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)s1 9189679 QLMUJIQJFNWPRH-UHFFFAOYSA-N 427.577 1.659 0 50 IDAA Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 19944087 LVXGYPJECBFBTL-UHFFFAOYSA-N 446.939 1.270 0 50 IDAA O=C1NCCN(Cc2cccc(F)c2F)[C@@H]1CC(=O)N1CCN(C2CCCC2)C(=O)C1 55167021 ZZCNWGQIXYHFBC-GOSISDBHSA-N 434.487 1.269 0 50 IDAA COC(=O)c1ccc(NC(=O)C[C@@H]2NC(=O)N(CCc3ccc(OC)cc3)C2=O)cc1 170625639 APRFCVCPCKLZDJ-SFHVURJKSA-N 425.441 1.974 0 50 IDAA biogenic O=C1C[C@H](C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)CN1Cc1ccncc1 827696757 VNJFRSOLNNVQPX-ZDUSSCGKSA-N 440.451 1.649 0 50 IDAA O=C(c1cc(F)c(F)cc1Cl)N1C[C@@H]2CN(C(=O)C3CCOCC3)C[C@]2(CO)C1 1772705443 LBSTZXRSRQILGK-RNODOKPDSA-N 428.863 1.938 0 50 IDAA COCc1nocc1CNS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 2325825290 LFDOAJDSGYDLCB-UHFFFAOYSA-N 445.295 1.252 0 50 IDAA Nc1ncc(Br)cc1S(=O)(=O)NCC[C@@](O)(c1ncco1)C(F)(F)F 2325851071 OLHDSJRHXNKGFO-LLVKDONJSA-N 445.217 1.533 0 50 IDAA CCOC(=O)COc1ccc(-c2nnn(CC(=O)Nc3ccccc3C(=O)OC)n2)cc1 1423925 IGUHBEYNOHCLRM-UHFFFAOYSA-N 439.428 1.707 0 50 IDAA COc1ccc(CC(=O)NCCn2cc(C(=O)NCCc3ccccc3)nn2)cc1OC 14989454 WXNDVCDTMOHUBZ-UHFFFAOYSA-N 437.500 1.627 0 50 IDAA COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CC[C@](O)(c2nc(C(C)C)no2)C1 253431812 IDXRIDAJKAGZTB-GOSISDBHSA-N 433.856 1.564 0 50 IDAA CS(=O)(=O)CCNC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 758805507 XHIRKMJZEZOPML-QFIPXVFZSA-N 441.509 1.327 0 50 IDAA CS(=O)(=O)NC[C@H]1CCCCN1C(=O)NCc1ccn(-c2c(F)cccc2F)n1 1875253518 MQFNAMUQFNLJIL-CQSZACIVSA-N 427.477 1.764 0 50 IDAA COCCN1CCN(C(=O)c2cn(CC3CCCCC3)cc(C(=O)NC(C)C)c2=O)CC1 14995481 MGURDHHWFAMNHZ-UHFFFAOYSA-N 446.592 1.971 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@@H]1c1ccc(F)cc1 19631711 OZYBGNMYXTWUTK-RPXHZFJKSA-N 440.500 1.979 0 50 IDAA COC(=O)CCC(=O)N1CCC[C@@H](c2nc(SCCN3CCOCC3)ncc2C)C1 23129188 BYUNITNJZXWHOE-QGZVFWFLSA-N 436.578 1.869 0 50 IDAA O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1ccccc1 54277984 GOPRDOIPXZQVEI-OAQYLSRUSA-N 435.528 1.164 0 50 IDAA CCOC(=O)C1=NO[C@@H]2[C@H]3C[C@H]([C@@H]4C(=O)N(CCc5ccc(OC)c(OC)c5)C(=O)[C@H]43)[C@H]12 248266179 DWNHDAZTKYKHER-RGMXBJKRSA-N 442.468 1.431 0 50 IDAA O=c1ccc(S(=O)(=O)c2ccccc2)nn1C[C@@H](O)COCc1ccc2c(c1)OCO2 1875256751 BKLGQSKZOUQUAR-MRXNPFEDSA-N 444.465 1.383 0 50 IDAA CNC(=O)CC1CCN(C(=O)[C@H]2CCC[C@H](C(=O)N3CCC(CC(=O)NC)CC3)C2)CC1 1875258530 BDGUMMBJXCPJJD-PMACEKPBSA-N 448.608 1.542 0 50 IDAA Cc1ccccc1OC[C@H](O)Cn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 626142 TYNSPRZVQQSBDX-GOSISDBHSA-N 449.511 1.826 0 50 IDAA O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1)NCCn1nc(-c2ccccc2)ccc1=O 12074050 PIPCSZRTQVLCBV-QFIPXVFZSA-N 445.523 1.417 0 50 IDAA Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 35677720 QWIJURZRRRIRDV-ROXVQFJHSA-N 426.804 1.338 0 50 IDAA CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@H](O)CN1CCC(N[C@H]2CCS(=O)(=O)C2)CC1 252487452 YBRVYXFABSNUBU-MJUUVYJYSA-N 426.623 1.597 0 50 IDAA COCc1nn2c(=O)cc(CSCCn3ccc4oc(=O)cc(C)c4c3=O)nc2s1 1772491283 PMWZBENIGVQZMS-UHFFFAOYSA-N 446.510 1.807 0 50 IDAA COc1cc(OC)cc(C(=O)NCCn2cc(C(=O)Nc3ccccc3OC)nn2)c1 14879057 MSGIFGSNVPPSQS-UHFFFAOYSA-N 425.445 1.986 0 50 IDAA COc1ccc(CN2CCN(CC(=O)N(C)C)CC2)cc1OC[C@@H](O)CN1CCCCC1 22926096 KKPJEENKBABANO-NRFANRHFSA-N 448.608 1.127 0 50 IDAA C[C@@](O)(Cn1ccc2sccc2c1=O)C(=O)Nc1nc(CN2CCOCC2)cs1 225443147 WTCQLTZQFIRDMC-LJQANCHMSA-N 434.543 1.741 0 50 IDAA C[C@H](C(=O)NCCS(=O)(=O)N1CCc2ccccc21)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 249692826 NIEGCYLOWUQAIB-DJIMGWMZSA-N 433.530 1.059 0 50 IDAA CC(C)N(C)S(=O)(=O)NC[C@@H](NS(=O)(=O)N(C)C(C)C)[C@@H](C)c1ccccc1 253415548 GCVYRORWFHIPJJ-FUHWJXTLSA-N 434.628 1.508 0 50 IDAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3O4)cc2)c1C 253499774 VRAPKAAOGHZCCU-LVQVYYBASA-N 433.442 1.685 0 50 IDAA CC(C)n1cc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cn1 1875241565 BOLUWJXMTRJMGU-UHFFFAOYSA-N 426.521 1.916 0 50 IDAA Cc1ccc(CN(C)C(=O)c2ccncc2-n2cc(-c3nccnc3C(=O)O)nn2)nc1 1875355256 FADHMYQQLRPORS-UHFFFAOYSA-N 430.428 1.793 0 50 IDAA COCCn1cc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)c3occc3C)CC2)ccc1=O 2332239170 ZIRLCSJLVBDGNO-HKBQPEDESA-N 449.529 1.939 0 50 IDAA Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@H](NCCCN1CCCC1=O)C2 14731216 VLWFADABACAJJI-KRWDZBQOSA-N 427.524 1.949 0 50 IDAA COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(CO)o2)CC3)cc1 19300527 PPHJVRSBEDJZCP-UHFFFAOYSA-N 425.489 1.403 0 50 IDAA CSc1ncccc1C(=O)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 20293604 POHRIZAWUKPTEP-UHFFFAOYSA-N 442.585 1.948 0 50 IDAA C[S@@](=N)(=O)CCCCc1cn(-c2cccc(C(=O)N3CC[C@@](CO)(C(=O)O)C3)c2)nn1 1875354623 YOVLLSBPIOQZOM-PLTNMMHCSA-N 449.533 1.176 0 50 IDAA CC1(C)C(NC(=O)CCNC(=O)C2CCC2)C(C)(C)C1NC(=O)CCNC(=O)C1CCC1 2325748494 HEWCRMGQPWNZTB-UHFFFAOYSA-N 448.608 1.635 0 50 IDAA Cc1cc(NC(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cs1 2325896902 JYKMDEHHXDIMRT-CQSZACIVSA-N 426.454 1.508 0 50 IDAA Cc1ccc(SCC(=O)N2CCC[S@@](=O)(=NC(=O)c3nnn(C)n3)CC2)c(C)c1 2332238606 FIBBIXXJIBLAOS-LJAQVGFWSA-N 436.563 1.460 0 50 IDAA Cn1c(=O)c(=O)[nH]c2cc(CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc21 218273560 YPGAWXCHXSGMGI-SFHVURJKSA-N 434.452 1.453 0 50 IDAA Cc1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c(C)cc1Cl 241837501 SKRRVSPYGLAHOP-CFVMTHIKSA-N 430.910 1.156 0 50 IDAA CCOC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)C(=O)Nc2cc(OC)cc(OC)c2)cc1 446418573 IMRXRQJUALMCLE-CYBMUJFWSA-N 443.456 1.962 0 50 IDAA CN1CCN(C(=O)Nc2ccc(F)cc2C(=O)N2CCN(c3ccccn3)CC2)CC1 886025154 AXROEYGGTKMZGR-UHFFFAOYSA-N 426.496 1.962 0 50 IDAA O=C(CCC1CCN(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1)NCc1ccc(F)cc1 12314053 VTCXNVXCBWJGTH-SFHVURJKSA-N 425.526 1.831 0 50 IDAA CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C=C[C@H](O)[C@]1(O)COC(=O)c1ccccc1 85881063 WTFRADBWXYQLMA-QTDGGUCWSA-N 426.421 1.663 0 50 IDAA O=C1N[C@H]2CN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC[C@@H]2CO1 225622779 XPNNKOISMKQEDB-CPUCHLNUSA-N 425.482 1.183 0 50 IDAA CCN1CCN(c2nc3ncn(C[C@H](O)COCc4cccs4)c(=O)c3s2)CC1 225660237 UPLKFTSPQWPUCT-AWEZNQCLSA-N 435.575 1.634 0 50 IDAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]12 226650648 PNMGKNIZLDIVSS-DVRVPYBTSA-N 427.409 1.545 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)c(Br)c1 328593824 OESNHXIGHUFETQ-UHFFFAOYSA-N 449.352 1.176 0 50 IDAA CC(C)(C)C1=NO[C@@H](C(=O)N2CCC[C@@H]2CNC(=O)c2cn(CC(F)(F)F)nn2)C1 2325828654 NNAABFWURNLMOR-DGCLKSJQSA-N 430.431 1.752 0 50 IDAA CCc1ccc2c(c1)CN(C(=O)c1ccc3c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C3=O)CC2 2325897962 NYBAXUUTXOVXHL-HXUWFJFHSA-N 445.475 1.849 0 50 IDAA COCc1ccoc1C(=O)N=[S@@]1(=O)CCCN(C(=O)c2cc(C)nc3ncnn23)CC1 2332239117 XHNPETQPNZVSMT-WJOKGBTCSA-N 446.489 1.326 0 50 IDAA CCc1ccc(OC[C@@H](O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 626149 SLRLCVJJVUFMSH-LBPRGKRZSA-N 437.294 1.199 0 50 IDAA CC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C 863233 PWAQTSKRUIMQHF-UONOGXRCSA-N 432.502 1.241 0 50 IDAA CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1 2863667 SQVIRWAPMLGPJX-QGZVFWFLSA-N 426.351 1.235 0 50 IDAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)CSC)CC3)cc1 12055807 PHJGHKZLZYSFDJ-UHFFFAOYSA-N 445.541 1.543 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2ccc(F)cc2)cc1OC 12195420 VLMCYYNUKMWMCC-LJQANCHMSA-N 429.492 1.892 0 50 IDAA O=C([C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)N1CCN(c2ncccn2)CC1 245255465 IMVUCEVWNFCJAV-WGSAOQKQSA-N 443.573 1.910 0 50 IDAA C[C@H]1Oc2ccc(C(=O)C3CCN(C[C@H](O)COC4CCOCC4)CC3)cc2NC1=O 439801066 LOCDMRXLCZKJES-QAPCUYQASA-N 432.517 1.857 0 50 IDAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cccnc2SCCc2ccccc2)C[C@@H]1O 1616072492 DAVIRFMRIIFJLX-MJGOQNOKSA-N 449.598 1.741 0 50 IDAA CCOC(=O)c1c(NC(=O)Cn2nc3c(Cl)cccn3c2=O)sc(C(N)=O)c1C 1875261608 JQCHNIHOIHIYRK-UHFFFAOYSA-N 437.865 1.434 0 50 IDAA O=C1CCNCC=CCNS(=O)(=O)c2cccc(c2)C(=O)N[C@H](C2CCCCC2)CN1 2325888498 YIHYSJXLEMEEJW-FQEVSTJZSA-N 448.589 1.309 0 50 IDAA Cc1ccc(N2CCN(C(=O)c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cc1 2325895920 MRFSLTWAQIGNCC-OAQYLSRUSA-N 446.507 1.718 0 50 IDAA CC(C)n1cc(C(C)(C)NC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 2325896338 WONYHZPDKSKCPG-INIZCTEOSA-N 438.488 1.285 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(F)cc1 8843448 ZNAPBURAUTYNFM-RPXHZFJKSA-N 440.500 1.979 0 50 IDAA COC(=O)CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cnn(C)c3C)CC2)C1=O 14538524 IUQLNMYUODDKOD-UHFFFAOYSA-N 439.516 1.701 0 50 IDAA COc1ccc(C2=NO[C@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1 20602412 OPPIJYYREGZZEA-FQEVSTJZSA-N 429.498 1.721 0 50 IDAA Cc1cc(N2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)nc(N2CCOCC2)n1 64800411 KKTCKWFKQAPCIM-UHFFFAOYSA-N 440.504 1.747 0 50 IDAA NC(=O)[C@@H](CNS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1)Cc1ccc(F)cc1 735497817 DQRFCMZCGABFNV-QGZVFWFLSA-N 449.504 1.410 0 50 IDAA Cc1cc(CC(=O)N2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)on1 1857675216 OJIBRVFFPOTFAA-FQEVSTJZSA-N 431.464 1.962 0 50 IDAA CC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C 863236 PWAQTSKRUIMQHF-KGLIPLIRSA-N 432.502 1.241 0 50 IDAA Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)C2 14741565 RLCUPLMXOMXOGP-SFHVURJKSA-N 449.555 1.993 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(C(=O)c4cc(F)cc(F)c4)CCN3C2=O)cc1 14745777 ISDFBIFFENRIRK-RBUKOAKNSA-N 429.423 1.368 0 50 IDAA COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(-n3cccn3)nc(C)n2)CC1 65364272 MMTQFLMGKJYMAC-UHFFFAOYSA-N 428.518 1.799 0 50 IDAA COC(=O)c1cn(-c2ccc(OC)c(N3CCCCS3(=O)=O)c2)cc2c(=O)[nH]nc1-2 253411970 PLRUUINKEUPCKV-UHFFFAOYSA-N 432.458 1.391 0 50 IDAA Cc1nnc(CNS(=O)(=O)c2ccccc2S(=O)(=O)N2CCCC2)n1C1CC1 493904360 DCHCTFCNXLGMBO-UHFFFAOYSA-N 425.536 1.184 0 50 IDAA C[C@H]1Cc2cc(C(=O)NCCN3CCOCC3)ccc2N1S(=O)(=O)c1ccccc1 20028297 VDNVPLUXDGDNBW-KRWDZBQOSA-N 429.542 1.889 0 50 IDAA COCCCNC(=O)c1nn(C)c2c1CN(C(=O)c1ccc(N3CCCC3)cc1)CC2 20601023 DQOQALGHABNNNM-UHFFFAOYSA-N 425.533 1.985 0 50 IDAA CC[C@H]1C(=O)NCCN1Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC 55042642 MTYCVBDOPNEVTM-SFHVURJKSA-N 426.583 1.736 0 50 IDAA O=C1NCCN(Cc2cccc(F)c2F)[C@@H]1CC(=O)N1CCN(C(=O)c2ccco2)CC1 63833646 ZIYSCXFEXKJMSY-QGZVFWFLSA-N 446.454 1.233 0 50 IDAA COc1ccc(OC)c([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]23)c1 169700794 ZRBRCYWEXZDFLF-BDXSIMOUSA-N 440.408 1.305 0 50 IDAA C[C@H](O)[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 252695384 ZDZLHYCCYICKBX-BFFGJUFNSA-N 439.899 1.684 0 50 IDAA biogenic COc1ccc(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n1 475884483 YQSLBIBOAXOPRC-UHFFFAOYSA-N 434.518 1.844 0 50 IDAA Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(c4ccc(C(N)=O)cc4)CC3)C2=O)cc1 735482630 LIUMCGODBURVLH-DEOSSOPVSA-N 449.511 1.210 0 50 IDAA CS(=O)(=O)N(CC(=O)N1CCc2nc[nH]c2[C@H]1c1cccnc1)c1cccc(F)c1 952981897 WUEQOUMEMCFSIK-HXUWFJFHSA-N 429.477 1.884 0 50 IDAA COCCC(=O)Nc1ccc(F)cc1C(=O)N1CCC(C(=O)NC[C@@H]2CCCO2)CC1 1875256297 JFPRRLLPTUEPEZ-KRWDZBQOSA-N 435.496 1.948 0 50 IDAA NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2cc(Cl)ccc2C(=O)O1 2325860893 YHXRFWABEWNONJ-QZTJIDSGSA-N 443.887 1.141 0 50 IDAA Cc1nonc1CN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 55036299 CLVIOUBOEGQKSC-INIZCTEOSA-N 425.411 1.746 0 50 IDAA CC[C@H](C)N1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 245327359 OPNZIEVNEBUACP-HXSDUIHRSA-N 436.306 1.349 0 50 IDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CN(Cc1ccco1)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 257345210 PRSZJVBRIAQRQQ-NZIKNMOFSA-N 447.491 1.611 0 50 IDAA O=C(c1nn(-c2ccccc2F)c2c1CCC2)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 328595735 CVROEDKPNKFNQX-UHFFFAOYSA-N 444.492 1.370 0 50 IDAA Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H](O)c2ccc(Cl)cc2F)CC1 813383916 XXRYOXJEJOGGEN-HNNXBMFYSA-N 431.873 1.650 0 50 IDAA COc1ccc(-c2ccno2)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1 952987941 OTHDKGBZSVEENT-UHFFFAOYSA-N 435.502 1.610 0 50 IDAA O=C(NCCCc1nnc2ccccn12)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2 1857688554 PLTRHJCAGNIHBF-SELNLUPBSA-N 426.565 1.259 0 50 IDAA COCC(=O)N[C@@H](c1nnc2n1CCN(Cc1cc(OC)ccc1OC)CC2)C(C)C 11869056 JUKAJYSDMQBOQM-OAQYLSRUSA-N 431.537 1.813 0 50 IDAA COc1ccccc1C1=NO[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 20601983 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1.670 0 50 IDAA CN(Cc1cc(-c2ccccc2)no1)C(=O)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 20294819 ROFCFJIHGZRUGX-LJQANCHMSA-N 426.517 1.871 0 50 IDAA CCN1C(=O)[C@@H](NC(=O)C(=O)NC[C@H]2CCCN2CC)c2cc(Br)ccc21 139086162 PLBGGYHBAOLZIC-CJNGLKHVSA-N 437.338 1.573 0 50 IDAA CCNC(=O)COc1cccc(NC(=O)C2=NN(c3ccc(F)cc3)C(=O)CC2=O)c1 240894764 IPQHIJQJBRTOTE-UHFFFAOYSA-N 426.404 1.641 0 50 IDAA Cc1[nH]nc(C(=O)N2CCC[C@@H]([C@H]3CCCN(C(=O)CC4=NN(C)C(=O)C4)C3)C2)c1C 1875322397 REZZIRMTOAEAOF-DLBZAZTESA-N 428.537 1.726 0 50 IDAA CCOc1ccc(S(N)(=O)=O)cc1-c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 1875356268 MXFDVPJYGMOAGZ-KRWDZBQOSA-N 443.481 1.161 0 50 IDAA O=S(=O)(c1ccc2c(c1)NCC2)N1CCN(Cc2nc(O)c3sccc3n2)CC1 2325826209 UFYVOWJWOFUFQC-UHFFFAOYSA-N 431.543 1.871 0 50 IDAA Cn1c(=O)c2c(nc3n(CCCCO)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O 4127346 BQLBWQPJCWMXPN-UHFFFAOYSA-N 425.533 1.927 0 50 IDAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(Cl)ccc1C)c(=O)n2C 12462384 PYVNCOPFIKZPIK-UHFFFAOYSA-N 430.848 1.791 0 50 IDAA 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4654927 DTWANULJDRVTFI-NRFANRHFSA-N 435.613 1.034 0 50 IDAA biogenic,in-vivo COCCN1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)COc1ccccc1Cl)CC2 11842188 RSIKKSDMZKBPOW-HNNXBMFYSA-N 438.908 1.748 0 50 IDAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2ccccc2F)cc(OC)c1 12595984 KECGTBSGXFFHBI-NRFANRHFSA-N 429.492 1.892 0 50 IDAA CCOC(=O)C1CCN(C2CCN(c3nc4nonc4nc3N3CCCC3)CC2)CC1 12701212 UOZBBTAQJBEDIF-UHFFFAOYSA-N 429.525 1.857 0 50 IDAA Cc1nn(C)cc1-c1nn(S(=O)(=O)c2cnn(C)c2)c(-c2cn(C)nc2C)c1Cl 20617876 DOZMDDCNBADQJD-UHFFFAOYSA-N 434.913 1.925 0 50 IDAA O=C1NCCN(Cc2ccc(F)c(F)c2)[C@@H]1CC(=O)N1CCN(C2CCCCC2)C(=O)C1 55568723 SDDIOOUVDNSNTN-HXUWFJFHSA-N 448.514 1.659 0 50 IDAA CCn1nc(C)c(CNC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)c1C 76871649 DJALWZCCUPUXLQ-IBGZPJMESA-N 443.548 1.544 0 50 IDAA CN(C)[C@H](CNC(=O)[C@@H]1CC(=O)C[C@H]1C(=O)NC[C@H](c1ccco1)N(C)C)c1ccco1 239672616 BUESQAGEPDYOBN-NCXUSEDFSA-N 444.532 1.606 0 50 IDAA CSCC[C@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn12 409413908 VZARMXCNNLBOQQ-JKSUJKDBSA-N 438.513 1.781 0 50 IDAA O=C(CC(=O)N[C@@H](CC1CCCCC1)C(=O)O)NCc1cn(CC2CC(F)(F)C2)nn1 1875354303 UFMAXKGNPYQEJA-INIZCTEOSA-N 441.479 1.870 0 50 IDAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCN(C)C)CCN(C(=O)OC(C)(C)C)CC2)o1 2049513451 WDSHRNOFAKMNOO-UHFFFAOYSA-N 437.537 1.990 0 50 IDAA COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 796230 LCVQKFRSZQUXJT-UHFFFAOYSA-N 440.543 1.789 0 50 IDAA Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)Cc1c[nH]c3ccccc13)C2 14974882 UFVRBSQAIVVFIJ-UHFFFAOYSA-N 441.557 1.895 0 50 IDAA Cc1nonc1CN(C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 55036297 CLVIOUBOEGQKSC-MRXNPFEDSA-N 425.411 1.746 0 50 IDAA CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O 247960313 DDDLLUYLHYJMDV-VJANTYMQSA-N 435.590 1.802 0 50 IDAA biogenic O=C(N[C@@H]1CC(=O)N([C@H]2C[C@H]2c2ccccc2)C1)C1CCN(c2ccc3nnnn3n2)CC1 464522411 PZVHIHPNPTXPAM-QYZOEREBSA-N 446.515 1.009 0 50 IDAA O=C(COc1ccc2c(c1)NC(=O)CC2)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 888090575 JNEZPBOJYPYRSL-AEFFLSMTSA-N 436.512 1.347 0 50 IDAA Cc1cccc(N2CCN(CC(=O)Nc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)c1 1506402358 NQPRVGQKLUQLNV-HXUWFJFHSA-N 445.589 1.929 0 50 IDAA Cc1c(C(=O)N2C[C@@H](C)[C@@H](NC(=O)c3nnn4c3C(=O)NCC4)C2)oc2ccc(F)cc12 2325827742 PATGDBOVMZGETB-YGRLFVJLSA-N 440.435 1.106 0 50 IDAA CCCc1c(C(=O)NC2(CNC(=O)[C@H](OCC)C3CCOCC3)CCC2)nnn1CC 2325827954 VEHCLRBUHXDXGV-LJQANCHMSA-N 435.569 1.851 0 50 IDAA O=C1CC[C@H](N2Cc3c(NCC(=O)N4CC[C@H](c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325897074 NWBLYSCMUSATDP-UWJYYQICSA-N 446.507 1.876 0 50 IDAA COc1cc(CNCCN2CCNC2=O)ccc1OC[C@H](O)CN(C)C1CCCCC1 12718050 PZDOCTGWZLXXRO-HXUWFJFHSA-N 434.581 1.814 0 50 IDAA Cc1cc(F)c(C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)S(C)(=O)=O)cc1F 170617225 TURNFGWNIKHUHR-UHFFFAOYSA-N 432.470 1.565 0 50 IDAA O=C(O)CCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1 219026931 XDNKBFYOBNNSEF-UHFFFAOYSA-N 443.493 1.471 0 50 IDAA in-vitro Cc1cc(S(N)(=O)=O)ccc1CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3 225568215 JMDIXIPGIDPJSY-UHFFFAOYSA-N 446.554 1.678 0 50 IDAA C[C@@H](C(=O)N1CCC(n2c(O)nc3ccccc32)CC1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 468308826 UAVPZTDZANTXCI-DQDQBAQVSA-N 438.484 1.456 0 50 IDAA Cn1ccnc1[C@](O)(CCNC(=O)Cc1csc(N2CCOCC2)n1)C(F)(F)F 773857171 XVFGOUOTOGMFTP-MRXNPFEDSA-N 433.456 1.212 0 50 IDAA C[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@H]3CNC[C@H](C3)CN2C1=O 2100533000 SSVUZXIXEYSWJX-VLQCVTHLSA-N 426.561 1.229 0 50 IDAA Cc1ccccc1N1CCN(C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325887026 QVKZLJWTLAIVLN-NRFANRHFSA-N 446.507 1.718 0 50 IDAA Cc1cccc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325895706 HFQATKMUUNCZNK-LJQANCHMSA-N 433.464 1.759 0 50 IDAA CCN(CCN1CCCC1)C(=O)C[C@@H]1C(=O)NCCN1Cc1cc(OC)cc(OC)c1 12298046 XZBRGIRUQYHTAH-OAQYLSRUSA-N 432.565 1.339 0 50 IDAA C[C@@H]1Oc2ccc(S(=O)(=O)Nc3cccc(C(=O)N4CCOCC4)c3)cc2NC1=O 12384890 RANACVLFOHWPDB-ZDUSSCGKSA-N 431.470 1.679 0 50 IDAA O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1 15919248 RPECHGCSPILWDO-UHFFFAOYSA-N 445.541 1.435 0 50 IDAA Cc1cc(=O)c(C(=O)NCCCN2CCOCC2)c(C)n1C[C@H]1COc2ccccc2O1 20996544 ODANKRCRVUPIJS-IBGZPJMESA-N 441.528 1.757 0 50 IDAA COc1ccc(CN2CCN(CC(=O)N(C)C)CC2)cc1OC[C@H](O)CN1CCCCC1 22926101 KKPJEENKBABANO-OAQYLSRUSA-N 448.608 1.127 0 50 IDAA CC1(C)CC(NC(=O)C[C@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC(C)(C)N1 206237930 GKZJFCZSNKWRGI-OAHLLOKOSA-N 430.505 1.651 0 50 IDAA COC(=O)[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(SC)cc3)C2)[C@@H](C(=O)OC)C1 222236293 QDJPMBVMCUILTI-JKIFEVAISA-N 434.514 1.715 0 50 IDAA O=C1c2ccc(C(=O)N3CCOC[C@@H]3c3nc[nH]n3)cc2C(=O)N1CCc1ccccc1 408516454 GVTVPLUYSPNORJ-LJQANCHMSA-N 431.452 1.857 0 50 IDAA CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC4(CC3)CNC(=O)C4)CC2)cc1 465355451 LRVHAGAJBMLDGK-UHFFFAOYSA-N 449.573 1.615 0 50 IDAA CCS(=O)(=O)Nc1ccc(NC(=O)CCn2c(=O)nc(O)c3ccccc32)cc1OC 490549644 XIYVQMKXZRUOML-UHFFFAOYSA-N 446.485 1.901 0 50 IDAA Cn1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(F)cc2)C(=O)CCO3)cc1=O 1857719663 QWENTKBHSBTURG-UHFFFAOYSA-N 427.476 1.948 0 50 IDAA Cc1cc2ncc(C(=O)NCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)c(C)n2n1 2325887238 ZBZZCTMBOIRHGV-GOSISDBHSA-N 446.467 1.037 0 50 IDAA CCn1c(=O)c(NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nc2ccccc21 2325897809 JSIFFOXHWNNVEG-IBGZPJMESA-N 445.479 1.790 0 50 IDAA O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 810340 NVTIIEDNXCIXRE-UHFFFAOYSA-N 449.510 1.254 0 50 IDAA O=C(CCn1cnnn1)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 11667052 BAUNEVPGDXLCNA-UHFFFAOYSA-N 425.537 1.431 0 50 IDAA CC(=O)N[C@@H](C(=O)N1CCC([C@@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1)C(C)C 14887829 USYMWABNHAUMQR-HYBUGGRVSA-N 442.560 1.987 0 50 IDAA Cc1c(C(=O)NS(=O)(=O)c2c(Cl)nc3ccc(Br)cn23)cnn1C 225731724 VXMGIYMFFZWOLU-UHFFFAOYSA-N 432.687 1.911 0 50 IDAA O=C([C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N1CCC(c2c[nH]c3ncccc23)CC1 410059560 RARCNJFPCXEPEF-JKSUJKDBSA-N 430.530 1.305 0 50 IDAA COc1ccc(NC(=O)[C@H](C)N2C(=O)c3ccc(C)cc3C2=O)cc1NS(C)(=O)=O 485739269 RNWRXIFJBXBTSY-LBPRGKRZSA-N 431.470 1.998 0 50 IDAA O=C1C[C@@H]2CCCCN2CCCN(C(=O)c2ccc(N3CCOCC3)nc2)CCCCN1 2100534191 XSWVAHQAJLCFMS-NRFANRHFSA-N 443.592 1.905 0 50 IDAA COCCCn1cc(C(=O)N(C)[C@H]2CCN(C(=O)[C@@H]3CCCN3c3cnccn3)C2)cn1 2325829718 QMXIQFJZVNAPLG-OALUTQOASA-N 441.536 1.052 0 50 IDAA Cc1sccc1NC(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325897048 NBQNXRHYQYKUPA-CQSZACIVSA-N 426.454 1.508 0 50 IDAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)[C@H]1CCc2nn[nH]c2C1)c1cn2cccnc2n1 2332239566 NQXWWFOZBUQLTL-GJZGRUSLSA-N 434.504 1.154 0 50 IDAA COc1cc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc(OC)c1OC 716559 REITUVNMPJANOT-UHFFFAOYSA-N 445.497 1.619 0 50 IDAA CCn1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(C(=O)NC)n1 2802261 SNJJSWXFFBPYDX-ZDUSSCGKSA-N 437.497 1.441 0 50 IDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)Cc2cccs2)CC1=O 14536301 IEMQMAADTLRFSO-KRWDZBQOSA-N 431.514 1.505 0 50 IDAA C[C@@H]1CN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)CCN1C 20599208 KRVIOXVTIXKQKF-CLOONOSVSA-N 434.540 1.874 0 50 IDAA CCc1cc(N2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)nc(N2CCOCC2)n1 1704327425 DAPDEHRZIWAEJQ-WMZHIEFXSA-N 426.517 1.760 0 50 IDAA Cc1nn(C)c(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c1C 1857720187 IKAROIMAMAYHLM-UHFFFAOYSA-N 426.521 1.489 0 50 IDAA CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2ccc3c(=O)n(C)c(=O)n(C)c3c2)c1C 2325825867 FSXCGJCWLZQQII-UHFFFAOYSA-N 434.474 1.160 0 50 IDAA C=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C)CC2)c1 2325888965 BDFFGDFNACAHQI-UHFFFAOYSA-N 429.498 1.972 0 50 IDAA COC(=O)C[C@H](NC(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1)C(=O)OC 11880286 ZGPHVIHHYNXKPL-KKSFZXQISA-N 436.530 1.601 0 50 IDAA COc1cc(CN2CCc3nnc(CNC(=O)COc4ccccc4)n3CC2)ccc1O 20449021 UTKWCUAALNVMDJ-UHFFFAOYSA-N 437.500 1.746 0 50 IDAA O=C(CN1CCC12CCOCC2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 241316790 LUXURAQBLOIAJV-UHFFFAOYSA-N 433.983 1.489 0 50 IDAA COc1ccc([C@@H](CC(=O)N[C@@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585714 LOHDEIJWLQIHAE-ZIAGYGMSSA-N 447.440 1.633 0 50 IDAA biogenic O=C(NC[C@H]1CCCO1)NC1CCN(Cc2nnn3c2CO[C@H](c2ccccc2)C3)CC1 263616718 KEVCUGSIJYLERT-KNQAVFIVSA-N 440.548 1.992 0 50 IDAA CNc1cc(N2CCC[C@@H]2CNc2ccc(S(=O)(=O)NCCC(C)C)cn2)ncn1 462812784 ISKHACMHTFEFEV-MRXNPFEDSA-N 433.582 2.319 0 50 IDAA COc1cc(OC)c(C[C@H](C)NC(=O)[C@H]2Nc3cc(C)ccc3S(=O)(=O)N2)c(OC)c1 2325877595 VNMBFJRXOHUHOU-RBZFPXEDSA-N 449.529 1.798 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCC[C@@H](c5cccnc5)C4)ccc3C2=O)C(=O)N1 2325895671 GKIXVNJILRRJFT-XLIONFOSSA-N 432.480 1.862 0 50 IDAA C[C@H](CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1 1127271 UVKLEFPYGWITTK-LLVKDONJSA-N 436.310 1.427 0 50 IDAA biogenic CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 4536982 IDHICUTZYMBRBG-OALUTQOASA-N 447.532 1.998 0 50 IDAA CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(C[C@H](C)Cc1ccc3c(c1)OCO3)CC2 14742355 IKMXZNUOPGEPEG-OAHLLOKOSA-N 430.505 1.198 0 50 IDAA O=C(NCCCn1ncc2ccccc21)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1 20535437 VFRAJROGXARWEU-FQEVSTJZSA-N 427.549 1.504 0 50 IDAA Cc1nc(N(C)C)cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1 65362154 ZSLRVPNXKIZLNH-UHFFFAOYSA-N 432.550 1.064 0 50 IDAA COC(CCCC(C)(C)CNC(=O)Nc1cnn(CC(=O)N2CCOCC2)c1)OC 225852856 SRYZZAGIMVRZOC-UHFFFAOYSA-N 425.530 1.679 0 50 IDAA CS(=O)(=O)N(CC(=O)N1CCN2[C@@H](c3ccccc3)COC[C@H]2C1)c1cccc(F)c1 1857739545 VCTIQNKNIRNYGQ-NHCUHLMSSA-N 447.532 1.876 0 50 IDAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2cnc(O)n(C)c2=O)CC1 2325747542 WTDKGGBWZIXGRU-IPELMVKDSA-N 445.564 1.202 0 50 IDAA CN1N=C(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)CCC1=O 11817490 PSLGJNLUMHJPPY-GOSISDBHSA-N 440.548 1.357 0 50 IDAA COc1ccc(S(=O)(=O)NCCn2cc(C(=O)Nc3ccccc3OC)nn2)cc1 12001821 XUCALINGXBQERN-UHFFFAOYSA-N 431.474 1.526 0 50 IDAA COCCN1C(=O)C[C@@](CC(=O)N(C)CCn2nc(C)cc2C)(c2ccccc2F)C1=O 12135512 DDSMMLVNIYEQCK-QHCPKHFHSA-N 444.507 1.831 0 50 IDAA CC1(C)O[C@@H]2O[C@H]([C@@H](O)CNC(=O)c3ccccc3)[C@H](NC(=O)c3ccccc3)[C@@H]2O1 25691941 UEDFTTNMYCEQLI-QUXXCFOZSA-N 426.469 1.452 0 50 IDAA 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C[C@]1(NC(=O)c2cccc(O)c2)CC2(CCN(C(=O)c3cscn3)CC2)OC[C@@H]1O 1704312543 UKXKRNMMYSLKLR-PXNSSMCTSA-N 431.514 1.793 0 50 IDAA CNC(=O)CN(C[C@H]1CCN(S(C)(=O)=O)C1)C(=O)c1ccc(-c2cccs2)o1 1875380115 FSVRLMWGBDTZIF-CYBMUJFWSA-N 425.532 1.478 0 50 IDAA CS(=O)(=O)c1ccc([C@@H]2CN(C(=O)c3cccc(-c4nc(=O)o[nH]4)n3)CCO2)cc1 2325850369 WBFALVGARMMBGZ-INIZCTEOSA-N 430.442 1.042 0 50 IDAA CN1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH]cn3)CN(CCc3ccccc3)C2)CC1 23354149 ILIBTBKZCXAGGG-DHIUTWEWSA-N 438.620 1.497 0 50 IDAA CCOC(=O)c1c(C)nn2c(=O)cc(CN[C@H](C(=O)OC)c3ccc(OC)c(O)c3)[nH]c12 170598095 ZZCJRJIYFFACOF-SFHVURJKSA-N 444.444 1.226 0 50 IDAA C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CN(C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)CCO1 229886267 RFFVCYOTQMSWQN-QGTPRVQTSA-N 445.520 1.247 0 50 IDAA COc1cc(CCC(=O)N2CCC(O)(c3nn[nH]n3)CC2)ccc1OCC(F)(F)F 798148713 OGYOFKUEITXXND-UHFFFAOYSA-N 429.399 1.592 0 50 IDAA CC[C@]1(C(=O)N2CCN(c3cnccn3)CC2)C[C@H]2CC[C@@H]1N2C(=O)C1CCOCC1 1704327922 VCWBWXVVSVUARU-MSYCTHLASA-N 427.549 1.712 0 50 IDAA CS(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)N(c3cccc4ccccc34)C2=O)CC1 1848443888 YUULPKULCUMACG-QGZVFWFLSA-N 444.513 1.149 0 50 IDAA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)CCc1ccc(O)nn1)C2 1857685842 WUVBHUMUPVQLTL-LYHRCORUSA-N 446.548 1.398 0 50 IDAA O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCC[C@@H](n2ccc(O)nc2=O)C1 2325825966 JVLGRCOQSVVPQX-DLBZAZTESA-N 446.529 1.213 0 50 IDAA C[C@](NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)(C(=O)O)c1ccccc1 2325895932 MWTJMQBWIZASNL-UZUQRXQVSA-N 435.436 1.177 0 50 IDAA Cc1cc(CNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCN(c2ncccn2)C3)on1 2356135080 OYJRPBAMZBOFCF-SELNLUPBSA-N 440.548 1.787 0 50 IDAA CCc1ccc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)nc1 20599703 GACNIBGUVOJKFG-IBGZPJMESA-N 426.517 1.668 0 50 IDAA CC1CCC(NC(=O)c2ccc(CN3C(=O)NC4(CCS(=O)(=O)CC4)C3=O)cc2)CC1 169772503 GKYGCCPXWCBJAM-UHFFFAOYSA-N 447.557 1.994 0 50 IDAA CC(=O)N1CCCN(C(=O)CCN2CCCCC2=O)CCNC(=O)C[C@@H]1c1ccccc1 952863374 VOXARGBFBROUNL-OAQYLSRUSA-N 442.560 1.717 0 50 IDAA COCCn1nc(C(=O)Nc2nc3ccccc3n2Cc2ccc(OC)nc2)ccc1=O 1875260563 UXNXMPGPLFYACW-UHFFFAOYSA-N 434.456 1.944 0 50 IDAA CCCC[C@H](NC(N)=O)C(=O)NC1(c2ccccc2)CN(C(=O)C2SCCS2)C1 1875347122 HYHQSEVQRNMIMU-HNNXBMFYSA-N 436.603 1.874 0 50 IDAA O=C(CN[C@@H]1C[C@@H](NC(=O)CN2C(=O)CCC2=O)C12CCC2)Nc1cccc2ccccc12 1875359677 MISYGOVIJXDFNU-WOJBJXKFSA-N 448.523 1.944 0 50 IDAA CCN1C[C@H](C(=O)N2C[C@@H]3CC(NC(=O)c4cccc(C(N)=O)c4)C[C@H]3C2)CCC1=O 2325864007 CYLLWXHWGMJSEJ-SQNIBIBYSA-N 426.517 1.011 0 50 IDAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 1170863 VCIRVTJQPNZIIS-CUYVQJCZSA-N 439.342 1.971 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)ncn3)CC2)c(OC)c1 38530951 KHEMHUYBXVBHSC-UHFFFAOYSA-N 447.561 1.995 0 50 IDAA CCOc1ccccc1NC(=O)Cn1c(=O)c(-c2noc(C)n2)c2n(c1=O)CCCC2 169763898 IRDYSHHXUDNDCZ-UHFFFAOYSA-N 425.445 1.742 0 50 IDAA CNS(=O)(=O)CCNC(=O)[C@@H](CCSC)NC(=O)c1ccc(Cl)cc1Cl 170603573 HSTRDRMRUNYTNO-CYBMUJFWSA-N 442.390 1.510 0 50 IDAA CCN(C)C[C@@H]1CCN(c2nc(NCCOC)nc(N3CC[C@@H](CN(C)CC)C3)n2)C1 229879086 MYTIRILVWUEGQR-OALUTQOASA-N 434.633 1.486 0 50 IDAA CN1CCN(C(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)CC1 263618822 VRVXMXJWEDEVBO-NRFANRHFSA-N 437.544 1.781 0 50 IDAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)c1occc1C)CC2 299768556 LDYYMYSWLIOHEH-UHFFFAOYSA-N 431.489 1.565 0 50 IDAA COC(=O)CCc1nnc(NC(=O)[C@@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)s1 487018869 VUFVTIDXULJWON-OAHLLOKOSA-N 433.465 1.950 0 50 IDAA COc1cc(-c2onc(N3CCC(N4CCN(CCO)CC4)CC3)c2C(=O)O)ccc1F 1772703422 XGJYDOMPSUHWRQ-UHFFFAOYSA-N 448.495 1.766 0 50 IDAA C[C@@H]1C[C@@H](C(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)Cc2cccnc2)CCO3)CO1 2332238183 DBFVOIFKVHZMHZ-BAUMBAIBSA-N 449.573 1.872 0 50 IDAA COc1cc(CN(C)Cc2c(C)n[nH]c2C)ccc1OC[C@H](O)CN1CCC(O)CC1 11879968 ATZIFMHIJJLPIQ-HXUWFJFHSA-N 432.565 1.864 0 50 IDAA CCn1nc(C)cc1C(=O)N1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCC2CC2)C1 14531893 KQUQMQNUHXNXTD-IBGZPJMESA-N 445.564 1.304 0 50 IDAA 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O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1 8904022 UVKYDVGLOHTBMI-ZDUSSCGKSA-N 447.542 1.481 0 50 IDAA O=C(NCCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2 55075710 HIDICOWIIMRRQD-UHFFFAOYSA-N 425.441 1.332 0 50 IDAA CCCCOCCOCCOCCS(=O)(=O)N1CCNC(=O)C[C@H]1c1ccccc1 170595716 NNIMCJQOHJDIPZ-FQEVSTJZSA-N 442.578 1.729 0 50 IDAA C[C@H](CNC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1)Oc1ccccc1F 465850041 ZTGPLVCSIVUTHC-MRXNPFEDSA-N 430.484 1.421 0 50 IDAA Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCc4nn(C)c(=O)cc4C3)c2)no1 485717357 HLRFKKDDWPEHFX-UHFFFAOYSA-N 429.458 1.076 0 50 IDAA O=C(Nc1ccc2c(c1)C(=O)NCCC2)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328147 AWZIRFPZTKMDGS-UHFFFAOYSA-N 427.526 1.845 0 50 IDAA C[C@@]1(C(=O)N[C@@H](CN=c2ccc3nnnn3[nH]2)c2ccc3ccccc3c2)CCC(=O)NC1 1875389084 AZAWPVXFXSRQSP-FDDCHVKYSA-N 444.499 1.280 0 50 IDAA O=C(N[C@H](CO)Cc1ccccn1)c1ccc(C(=O)N[C@@H](CO)Cc2ccccn2)cc1 2325746213 OYPVEQGTVQCNRR-SZPZYZBQSA-N 434.496 1.143 0 50 IDAA 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CC[C@H]1[C@@H](C(=O)N2CCOc3ccccc3C2)C[C@H]2CN(C(=O)NC(C)C)CC(=O)N21 1857733380 ILNSYIUHEVTFRC-FHWLQOOXSA-N 428.533 1.837 0 50 IDAA O=C(NCCN1C(=O)c2ccccc2S1(=O)=O)NC[C@@H](CO)Cc1ccccc1F 1875261049 PZJFMGOQCQENQY-AWEZNQCLSA-N 435.477 1.121 0 50 IDAA CC(C)(NC(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1)c1cccc(Br)c1 2325870207 MZFNHTGCRWDEIL-HNNXBMFYSA-N 438.366 1.981 0 50 IDAA COc1ccc(CN(C)Cc2nonc2C)cc1OC[C@H](O)CN1CCCN(C)CC1 19744309 VQVGTDCGDFPWMD-LJQANCHMSA-N 433.553 1.396 0 50 IDAA Cc1cn2nc(C(=O)N3CCC(NC(=O)Cc4ccccc4Cl)CC3)cc2c(=O)[nH]1 169777004 PIKGEXIUMDFOAJ-UHFFFAOYSA-N 427.892 1.948 0 50 IDAA CC(=O)N1CCC(CC(=O)N[C@H]2CC(=O)N(C(C)C)C2)(N2Cc3ccccc3C2=O)CC1 952987107 QYWAVFXJXZCEHS-IBGZPJMESA-N 440.544 1.539 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)N2CCN(c3ccccn3)CC2)C1 1857694394 AEZPLAUSDJWQSL-OTNCWRBYSA-N 441.620 1.943 0 50 IDAA Cc1ccc(NS(C)(=O)=O)c(C(=O)NCc2ccccc2N2CCC[C@@H](C(N)=O)C2)c1 1875254599 GULKWJNNFGVSNW-QGZVFWFLSA-N 444.557 1.998 0 50 IDAA C[C@@]1(C(=O)N[C@H]2CN(C(=O)c3ccnc4[nH]nnc34)CCc3ccccc32)CCNC(=O)C1 1875360627 JWQKTAGITBMFTO-GAJHUEQPSA-N 447.499 1.125 0 50 IDAA C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 4096817 MUOHJTRCBBDUOW-QXYWQCSFSA-N 448.512 1.175 0 50 IDAA endogenous,world COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCC(C)C)CC2)cc1 245310988 KXPJBPNDYNYWFB-QAQDUYKDSA-N 439.578 1.668 0 50 IDAA CSCC[C@H](C(=O)Nc1nc(CC(N)=O)cs1)n1c(O)nc2ccccc2c1=O 888089128 KEBGQDIQOFUGID-CYBMUJFWSA-N 433.515 1.519 0 50 IDAA C[C@@H]1CN(C(=O)c2nnn(C3CC3)c2C(F)F)C[C@@H]1NC(=O)[C@@H]1CCCc2ccnn21 2325829809 SOUSCKIJSJISHU-UGFHNGPFSA-N 433.463 1.901 0 50 IDAA O=C(O)CC[C@@H]1CCCN(C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325895588 DPHGPVIOZCAOFA-GUYCJALGSA-N 427.457 1.165 0 50 IDAA CCn1cc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c2ccc(C)nc21 2783958 YISDIXYDIYLJCP-UHFFFAOYSA-N 444.469 1.168 0 50 IDAA O=C(NCc1nnc2n1CCN(C(=O)CSc1ccccn1)CC2)c1cccc(F)c1 12245757 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Cc1cc(S(N)(=O)=O)ccc1CNC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1C 225567379 RIBVYPXUFUAWSZ-UHFFFAOYSA-N 443.485 1.233 0 50 IDAA CCN1CCN(c2nc3ncn(C[C@@H](O)COCc4cccs4)c(=O)c3s2)CC1 225660265 UPLKFTSPQWPUCT-CQSZACIVSA-N 435.575 1.634 0 50 IDAA COc1ccc(CN2C(=O)[C@H](CCC(=O)N[C@@H](CO)CCSC)N=C2O)cc1OC 252518118 AAZIOVLUOKHVBB-CABCVRRESA-N 439.534 1.339 0 50 IDAA COc1ccc([C@]2(CC(=O)N3CCN(C4CCCCC4)C(=O)C3)CC(=O)N(C)C2=O)cc1 299781458 UFGISHHOFIHKBJ-XMMPIXPASA-N 441.528 1.715 0 50 IDAA CC(C)(C)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc(=O)o[nH]1 1299826409 AGEVWMIZUVKCOI-DOMZBBRYSA-N 440.497 1.806 0 50 IDAA O=C(O)c1cccnc1N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NC2CC2)C1 2356159454 AXPXPQQNTDGSHJ-JTUHZDRVSA-N 428.533 1.756 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 1467046 UMPBOSVMJAMGIS-MUMAZLPKSA-N 438.461 1.788 0 50 IDAA CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3nn(CC)cc3Cl)C2)c(C)n1 2808061 MHSPMOGDBDZPJS-AWEZNQCLSA-N 442.973 1.798 0 50 IDAA 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COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc(F)c3)CC2)cc1 19805412 RFQWUOLBYYXRAD-UHFFFAOYSA-N 428.464 1.347 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CNCCc3c(C)n[nH]c3C)cc2OC)CC1 20515092 VZOBWVSNTYZNEB-NRFANRHFSA-N 445.608 1.745 0 50 IDAA CCN(CCn1cccn1)Cc1ccc(OC)c(OC[C@@H](O)CN2CCCN(C)CC2)c1 20909146 BUGCGZTWNLARTQ-QFIPXVFZSA-N 445.608 1.791 0 50 IDAA O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)Nc1cc(Cl)ccc1Cl 36289480 RTIFIYHPWDSAOI-UHFFFAOYSA-N 437.349 1.127 0 50 IDAA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1cc(OC)nc(OC)n1)C2 1857687359 UASVVOBRHUSLNF-DRSNIGMVSA-N 434.537 1.754 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CN=c4[nH]c5ccccc5n5cncc45)cc3C2=O)C(=O)N1 2325897691 DRUYGKDADQBQPE-IBGZPJMESA-N 440.463 1.678 0 50 IDAA O=C(C[C@@H]1CCS(=O)(=O)C1)N=[S@]1(=O)CCCN(C(=O)[C@H]2CCCC23CC3)CC1 2332238957 RIKIYVOICXSDPJ-KSRHRBNTSA-N 430.592 1.618 0 50 IDAA COc1ccc(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 675716 FHXDTEUHBWWNBO-HNNXBMFYSA-N 443.504 1.252 0 50 IDAA 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O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(C/C=C/c2ccccc2)CC1 13495552 SNZTZKBMLMSQGT-RMKNXTFCSA-N 425.510 1.689 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CNCCc3cnn(C)c3)cc2OC)CC1 19745944 FMHNBUNTEPDBOT-NRFANRHFSA-N 431.581 1.138 0 50 IDAA COC(=O)C1CCN(Cc2ccc(OC)c(OC[C@H](O)CN3CCN(C)CC3)c2)CC1 19838720 ALFXGPHPBGLQEG-HXUWFJFHSA-N 435.565 1.067 0 50 IDAA COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 19891447 XHINWMJGDYTIFM-ROUUACIJSA-N 427.457 1.057 0 50 IDAA CCOC(=O)CCNC(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 23359618 RUNIQZJXGFIVCF-LJQANCHMSA-N 446.548 1.660 0 50 IDAA CCOC(=O)c1cnn2c(C(=O)N3[C@H](C(=O)OCC)CC[C@@H]3C(=O)OCC)ccnc12 241684842 QFQOFJXIGVKCKH-GASCZTMLSA-N 432.433 1.005 0 50 IDAA CS(=O)(=O)N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(O)nc4ccccc4c3=O)CC2)CC1 245256972 VCRSURRJSCAEHB-WKILWMFISA-N 448.545 1.012 0 50 IDAA COC(=O)c1cn(CCc2nc(COc3ccc(OC)cc3)no2)cc2c(=O)[nH]nc1-2 263588299 RMXCCAPWGWKQCY-UHFFFAOYSA-N 425.401 1.676 0 50 IDAA 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O=C(CCCn1nnnc1CN1CCOCC1)NC[C@@H](c1ccc(F)cc1)N1CCCC1 14969212 QNAHYDPNPSLUNX-FQEVSTJZSA-N 445.543 1.378 0 50 IDAA Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc(N2CCOCC2)n1 65365905 VDYUYEMIKAGHOV-UHFFFAOYSA-N 437.953 1.786 0 50 IDAA CCOC(=O)C1=C(O)[C@H](C(=O)OCC)[C@@H]2C(C(=O)OCC)=C(O)[C@H](C(=O)OCC)[C@H]12 257358871 WVVBBPFQBUNSER-FBKDDSFISA-N 426.418 1.355 0 50 IDAA O=C(Cn1cnc2ccsc2c1=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1 827861444 JNXNOPIYLRWDOC-UHFFFAOYSA-N 428.470 1.334 0 50 IDAA Cn1c(O)ncc(C(=O)N2CC[C@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)c1=O 952893200 LKJRAZZLDWPMRY-KRWDZBQOSA-N 436.350 1.277 0 50 IDAA Cc1nn([C@H]2CCOC2)cc1C(=O)N1CCO[C@@H](Cn2cc(-c3ccc(F)cn3)nn2)C1 1875320067 FJOZXYNLWMNTIZ-DLBZAZTESA-N 441.467 1.487 0 50 IDAA Cc1sc2nc(CCC(=O)N3CC[C@@H](N(C)Cc4nccc(=N)[nH]4)C3)nc(O)c2c1C 1875334591 WEXSLZPMRUSUFO-CQSZACIVSA-N 441.561 1.882 0 50 IDAA Cc1ccc(OCc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875356343 ULOSQDMJRQJKJT-FQEVSTJZSA-N 431.452 1.916 0 50 IDAA Cc1cc(C)nc(C(=O)N=[S@]2(=O)CCCN(C(=O)[C@H]3CCc4nnc(C)n4C3)CC2)c1 2332238724 JKISQZYWYJFDJD-MYGHRHJXSA-N 444.561 1.701 0 50 IDAA COc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1 785689 HTIDPSZWINKHMI-UHFFFAOYSA-N 431.514 1.614 0 50 IDAA CCOc1ccc(NC(=O)[C@@H](C)O)c(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)c1 1062173 SNDXLAPIQDEAGW-CQSZACIVSA-N 449.529 1.884 0 50 IDAA COC(=O)CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cnn(C)c3)CC2)C1=O 14537452 YLSUYPAOWCWSQD-UHFFFAOYSA-N 425.489 1.392 0 50 IDAA O=C(c1nn(Cc2ccccc2)c2c1CN(CCN1CCOCC1)CC2)N1CCOCC1 23129386 QPBPGJLWFMCBMQ-UHFFFAOYSA-N 439.560 1.094 0 50 IDAA Cn1c(=O)n(CC(=O)N[C@H]2CCCN(Cc3ccc(F)cc3F)C2=O)c2ccccc21 470234623 WYTZTUIXBQFQNL-KRWDZBQOSA-N 428.439 1.926 0 50 IDAA COc1cc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)ccn1 1875246602 CPWSUJUUOPKIPV-UHFFFAOYSA-N 425.489 1.543 0 50 IDAA COC(=O)c1ccc(N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)nc1 2100557151 OCORILBEWZICFB-UHFFFAOYSA-N 425.489 1.685 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4cc5c(s4)CCOC5)cc3C2=O)C(=O)N1 2325886635 CZUMSZFZKDRJNH-MRXNPFEDSA-N 439.493 1.512 0 50 IDAA CO[C@H]1CCC[C@H]1C(=O)N=S1(=O)C[C@H]2C[C@@H](CN(C(=O)c3c(Cl)cnn3C)C2)C1 2332238259 JIFGWUAQQVVCNT-AYDFFVQHSA-N 442.969 1.975 0 50 IDAA CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)N1CCN(C2CCCC2)C(=O)C1 11814828 MPCFVPOSCGQQPW-HXUWFJFHSA-N 442.560 1.389 0 50 IDAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCC(N2CCOCC2)CC1 19607727 KZUVEGCHFIMKNK-UHFFFAOYSA-N 438.488 1.771 0 50 IDAA CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 22057077 PYXZXWLFAMZVPY-JDTTZNEISA-N 447.231 1.457 0 50 IDAA in-vitro Cn1c(N2CCN(C(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)CC2)nc2ccccc21 169772686 DHGZXCFVJMQJGL-LJQANCHMSA-N 446.511 1.753 0 50 IDAA CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1nc(-c2ccncc2)no1 170648313 KWRXAZZPBKZZMI-KRWDZBQOSA-N 440.485 1.511 0 50 IDAA Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(Br)cc2)c1 917440079 LVHCYQCBDMDXRA-UHFFFAOYSA-N 436.291 1.687 0 50 IDAA O=C1C[C@@H](C(=O)N2CC3(CC3)C[C@H]2CNC(=O)c2cccn3nncc23)Oc2ccccc21 2332239530 FMHOBOVCUISRTE-BTYIYWSLSA-N 445.479 1.874 0 50 IDAA Cn1c(=O)c2c(nc(SCC(=O)N3CCCCC3)n2Cc2ccccc2)n(C)c1=O 8934945 BCVGISUIGGVGJH-UHFFFAOYSA-N 427.530 1.587 0 50 IDAA COc1cc(CNCCSc2nc(C)n[nH]2)ccc1OC[C@@H](O)CN1CCOCC1 12716445 MVWLARKUDLOFHH-KRWDZBQOSA-N 437.566 1.076 0 50 IDAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N[C@H](C)c3nnc4ccccn34)C2=O)cc1 223235629 ILRDIIGDCWALPJ-RHSMWYFYSA-N 436.472 1.816 0 50 IDAA O=C(Cc1ccc2ocnc2c1)NCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325895514 CBRKFRZAHXRBFP-GOSISDBHSA-N 432.436 1.448 0 50 IDAA O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 681973 YZCCIGGSGUDKCX-INIZCTEOSA-N 438.509 1.333 0 50 IDAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(C(=O)[C@H]1CCCO1)CC2 12099643 MMJPGBIOUYWYON-QGZVFWFLSA-N 446.525 1.882 0 50 IDAA NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cc(Cl)ccc3Cl)CN2C1=O 14536981 NXTQPVNADOYOCZ-WHOFXGATSA-N 428.320 1.712 0 50 IDAA O=C1CC[C@H](C(=O)N2CCC(OCc3ccccc3)CC2)CN1CCN1CCOCC1 20782584 XEZJHPDTXCSLDH-NRFANRHFSA-N 429.561 1.765 0 50 IDAA CC(C)CN1C(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@H]32)C(=O)N=C1O 230005218 SFSFCPFIULJWDS-QMHKHESXSA-N 437.500 1.925 0 50 IDAA CC(C)N(C)S(=O)(=O)NC[C@H](NS(=O)(=O)N(C)C(C)C)[C@@H](C)c1ccccc1 253415551 GCVYRORWFHIPJJ-WMZOPIPTSA-N 434.628 1.508 0 50 IDAA COc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCN(Cc1sccc1C)CC2 299757389 IZEBEGXMSCEROY-UHFFFAOYSA-N 430.574 1.673 0 50 IDAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCN1CCOCC1)C2)c1cccc(F)c1 299779265 DYGGLZHAKCSQCI-AWEZNQCLSA-N 446.504 1.728 0 50 IDAA Cc1cc(=O)n2nc(CN3CCNC(=O)[C@H]3c3cccc(Br)c3)sc2n1 498931137 YCLREUWOHURHOV-OAHLLOKOSA-N 434.319 1.895 0 50 IDAA CNS(=O)(=O)c1cccc2c1CCN(C(=O)CN1C(=O)COc3ccc(Cl)cc31)C2 803580853 DUPGOVKBCCYNIZ-UHFFFAOYSA-N 449.916 1.558 0 50 IDAA Cc1coc(C)c1C(=O)N1CCC(=O)NCCN(c2c(C)c(C)nc3ncnn23)CC1 952883099 XTUHSRCKBBRNSU-UHFFFAOYSA-N 425.493 1.420 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)NCc4ccc5c(c4)OCCN5)cc3C2=O)C(=O)N1 2325897503 YFUGFVVPIVUDSR-GOSISDBHSA-N 434.452 1.182 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)c(F)c1 11874907 FQNGLUMBTFYTKI-JOCHJYFZSA-N 440.519 1.874 0 50 IDAA COc1ccc2c(c1)O[C@H](C)CN(CC(=O)N1CCC[C@H](C(=O)N3CCOCC3)C1)C2 12042830 ABAVPTPENVWBGE-MJGOQNOKSA-N 431.533 1.376 0 50 IDAA COc1ccccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 12371764 IGBYQUQFJOOTPH-SFHVURJKSA-N 429.498 1.334 0 50 IDAA CSc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N3C2)cc1 14748581 DQWLADRQXXEMNE-SNRMKQJTSA-N 440.525 1.946 0 50 IDAA CSc1nc(O)c(C(c2ccc(N(C)C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1 16213467 LGCXLRMTGYJFLO-UHFFFAOYSA-N 447.542 1.954 0 50 IDAA Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N1CCOCC1 16489013 BIPHKADJLIUURX-UHFFFAOYSA-N 443.451 1.966 0 50 IDAA COc1ccc(CNCC2CCN(C)CC2)cc1OC[C@@H](O)CN1CCCN(C)CC1 19223942 GHDDTBMBZZJBOJ-QFIPXVFZSA-N 434.625 1.504 0 50 IDAA O=C(CNc1cccc2c1OCC[C@H]2O)N1CCN(S(=O)(=O)c2ccccc2)CC1 253419014 GRQYICYOIMYCFZ-LJQANCHMSA-N 431.514 1.448 0 50 IDAA CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 823043415 INDLWHUQFQMPAF-SFHVURJKSA-N 428.576 1.264 0 50 IDAA CC(=O)N1CCCN(C(=O)CCN2CCCC2=O)CCNC(=O)C[C@H]1c1ccccc1 952864929 SNUVCHWZSNQTTM-FQEVSTJZSA-N 428.533 1.327 0 50 IDAA CO[C@@H](C)C(=O)Nc1cccc(NC(=O)C(=O)N2CCO[C@@H](c3n[nH]c(C(C)C)n3)C2)c1 1875256499 XQGKJYZZIKFEHW-XJKSGUPXSA-N 444.492 1.440 0 50 IDAA Cc1cc(C[C@@H]2CCC[C@@H]2NC(=O)c2ccc(N(C)CCN(C)CCO)nc2)n(C)n1 2325825411 PBLPTRIMXPUZQW-RXVVDRJESA-N 428.581 1.625 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 1467048 UMPBOSVMJAMGIS-QMJOVRGKSA-N 438.461 1.788 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2cccc(CN3CCNC(=O)C3(C)C)c2)CC1 12112153 KPZOFJJIKSSDSF-IBGZPJMESA-N 433.549 1.022 0 50 IDAA Cc1noc(C)c1CO[C@@H]1CN(C(=O)CCc2cnccn2)CC(=O)N(CC(C)C)C1 14537564 QBNXESKEKBGPOH-IBGZPJMESA-N 429.521 1.926 0 50 IDAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1)N1CCOCC1 14976955 VXEAVDOZHNVIRA-IRXDYDNUSA-N 427.501 1.537 0 50 IDAA Cc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 16448423 LUOLYKBLRRPEAM-JKSUJKDBSA-N 428.876 1.941 0 50 IDAA COc1ccc(CN(C)CCc2cnn(C)c2)c(OC[C@@H](O)CN2CCN(C)CC2)c1 22852481 JGFWPIJUYXHTSD-NRFANRHFSA-N 431.581 1.090 0 50 IDAA CC(=O)N1CCN(C(=O)NCc2ccc(N3CCN(C)CC3)nc2)CC12CCCCC2 498236654 AGUARRLMVQTORY-UHFFFAOYSA-N 428.581 1.910 0 50 IDAA COC(=O)c1cc(NC(=S)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc(C(=O)OC)c1 9846582 UHJBLJWNUMOYSH-MRXNPFEDSA-N 435.502 1.280 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(Cc3csc(C)n3)CC2)cc1 12703424 FKDMRAZSHNEFHY-NRFANRHFSA-N 441.601 1.795 0 50 IDAA COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)cc(C)n(CC(=O)O)c1=O 217648803 QPTDTKPACBLXDE-CYBMUJFWSA-N 433.413 1.422 0 50 IDAA biogenic O=C(CC[C@H]1N=C(O)N(Cc2ccco2)C1=O)N1CCN(CCc2ccncc2)CC1 252539263 NYABTHJWPWMUDG-LJQANCHMSA-N 425.489 1.467 0 50 IDAA CN([C@H]1CCN(c2ccccc2F)C1=O)S(=O)(=O)c1cnc2nc(O)nc(O)c2c1 437248232 QPLIKCCPEHBPKF-AWEZNQCLSA-N 433.421 1.001 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2cccc(CN(C)Cc3ccncn3)c2)CC1 12835098 OGXFNXDRDXMEIV-NRFANRHFSA-N 428.533 1.733 0 50 IDAA CCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1 33318527 MMPDIPPDMAMFQZ-UHFFFAOYSA-N 444.605 1.610 0 50 IDAA COc1ccccc1NC(=O)Cn1c(=O)c(-c2noc(C)n2)c2n(c1=O)CCCCC2 169763991 XQBWWVZKIFTPLJ-UHFFFAOYSA-N 425.445 1.742 0 50 IDAA COc1ccccc1NC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 229966908 BODVAWUTDKJLSN-VYIWNADRSA-N 436.461 1.146 0 50 IDAA COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1C 252444273 IPAHLLWFONFBNZ-BYNSBNAKSA-N 430.457 1.872 0 50 IDAA CN(CCc1ccccn1)C(=O)CNC(=O)NC[C@H](O)c1cc(Cl)c2c(c1)OCCO2 740044100 PVWPMSAQGNZISZ-KRWDZBQOSA-N 448.907 1.540 0 50 IDAA O=C([C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1)N1C[C@@H]2C[C@@H](C1)[C@@H]1CCCC(=O)N1C2 888088359 QXBUGIPKDVFIFO-AFIMGQEJSA-N 439.491 1.914 0 50 IDAA CC(=O)N1CC[C@](C)(C(=O)NCC2(NC(=O)[C@H](C)NC(=O)c3cccs3)CCC2)C1 1875334509 QUGRWZRZAMAAEF-XOBRGWDASA-N 434.562 1.280 0 50 IDAA O=C(O)CN(CCc1ccccc1)C(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325896987 LUPAYNXADBUISV-IBGZPJMESA-N 449.463 1.217 0 50 IDAA O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 1718922 HHFOXYBNULCICF-UHFFFAOYSA-N 448.531 1.720 0 50 IDAA O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8994327 BIUGRXQWPUAZKJ-UHFFFAOYSA-N 432.483 1.690 0 50 IDAA COc1ccc(N2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 225423709 XZZZKPCGXQJBQF-VKJFTORMSA-N 436.468 1.318 0 50 IDAA biogenic Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 245256547 QXBGUBKPPKYLJO-ICSRJNTNSA-N 448.566 1.414 0 50 IDAA CS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@H]2CO)c1 252477620 RKYINZCAYGIIIB-FXAWDEMLSA-N 438.571 1.251 0 50 IDAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H]2CCC(=O)NC2=O)c1 798611979 DLZBGMMPBADURT-KPZWWZAWSA-N 446.456 1.928 0 50 IDAA CC(C)(F)C(=O)N[C@H]1CCOC2(CCS(=O)(=NS(=O)(=O)c3cccnc3)CC2)C1 2332238440 XSKMVZJGQGCEFZ-HVHLHXQKSA-N 447.554 1.814 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2Cc1cccc(Br)c1 3877956 KVXXOMYPLGTIDS-UHFFFAOYSA-N 439.291 1.801 0 50 IDAA COC(=O)C[C@H](NC(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1)C(=O)OC 11880288 ZGPHVIHHYNXKPL-HRAATJIYSA-N 436.530 1.601 0 50 IDAA CC(C)CN1C[C@H](OCc2ccccc2)CN(C(=O)CN2C(=O)CSC2=O)CC1=O 14541570 VLVSCXUBTQCVFK-KRWDZBQOSA-N 433.530 1.594 0 50 IDAA COc1ccccc1C(=O)N1CCN2C(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]2C1 14749158 GUYOHPVCLBYHGX-ZWKOTPCHSA-N 427.888 1.743 0 50 IDAA CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)CCN2C(=O)[C@@H]1Cc1ccccc1 14753038 SYCTWCITUWGTQR-RBUKOAKNSA-N 447.944 1.625 0 50 IDAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1ccc3ncccc3c1)CC2 14753612 MXTHJFYKPGYFRT-UHFFFAOYSA-N 440.500 1.653 0 50 IDAA Cc1n[nH]c(CC(=O)NC[C@H]2Cc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3O2)n1 14990394 GLBAXWLLMWJBQM-MRXNPFEDSA-N 426.498 1.846 0 50 IDAA CN1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1 20727456 BSOIUXAXOXXWQU-UHFFFAOYSA-N 443.013 1.882 0 50 IDAA O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3c4ccccc4C[C@H]3C(=O)O)cc2)C1 230237451 BQQYXYHGBCGOLJ-GUYCJALGSA-N 430.438 1.329 0 50 IDAA COC(=O)N1CCC([C@H](C)NCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)CC1 776809540 FFQHDPCSYGEXRH-KGLIPLIRSA-N 438.550 1.068 0 50 IDAA COc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)CSC)C[C@@]3(CN(C)C)C2)cc1F 1772817329 MXKLUABCGFACIX-KUHUBIRLSA-N 445.582 1.208 0 50 IDAA COc1ccc([C@@H](CC(=O)NCCc2ncn(C)n2)c2c(O)n3ccccc3nc2=O)cc1 1776111312 NKSPTAUTUPOOAX-QGZVFWFLSA-N 448.483 1.418 0 50 IDAA COC(=O)[C@H]1C[C@H]2CN(C(=O)c3c(C)cc(C)n(C)c3=O)CC(=O)N2[C@H]1c1ccccc1 1857731463 QZKNFHCYNKPBLY-WFXMLNOXSA-N 437.496 1.589 0 50 IDAA O=C1C[C@@H]2CCCCN2CCCN(C(=O)c2cnc3sccn3c2=O)CCCCN1 2100533037 WIDVTMBSXCAOEH-INIZCTEOSA-N 431.562 1.743 0 50 IDAA CN1C(=O)COc2cc(NC(=O)c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)ccc21 2325895876 LQAGGNIPVMEROD-QGZVFWFLSA-N 448.435 1.055 0 50 IDAA COCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc(OC)cc1OC)CC2)C(C)C 12099952 WPYBJPOLGSNCDQ-NRFANRHFSA-N 431.537 1.813 0 50 IDAA COc1cccc(C(=O)N2CCN3C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]3C2)c1 14740855 AMMSFNMDZCINCN-LEWJYISDSA-N 432.480 1.571 0 50 IDAA O=C(CCn1nnnc1CN1CCOCC1)N1CCC[C@@H]1c1nc2ccccc2s1 20542088 ASPLMZUYWZEHPB-MRXNPFEDSA-N 427.534 1.869 0 50 IDAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(O)cc1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(c3ccc(O)cc3)C(=O)[C@@H]12 245231978 NLZXLQPOFRCKRZ-APNJTCTJSA-N 430.416 1.825 0 50 IDAA Nc1nsc(N2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)CC2)n1 467853010 RRUQDLWSSBERFQ-AWEZNQCLSA-N 440.533 1.198 0 50 IDAA Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1 825176826 JAHZGIPIFOKAJR-UHFFFAOYSA-N 439.559 1.489 0 50 IDAA O=C1NCCCN(C(=O)C2CCC2)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875242107 NSKFPXCYIHKCKZ-DMJCMNNJSA-N 436.556 1.861 0 50 IDAA Cc1cc(NC(=O)N[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)ccc1S(=O)(=O)N(C)C 1875341708 DPSMNWAVZUPHAA-DZGCQCFKSA-N 432.568 1.037 0 50 IDAA CC(=O)N[C@H](CC(C)C)C(=O)NC1(CO)CN(C(=O)CSc2ccc(F)cc2)C1 1875347560 PSAYUTWPWPISIT-QGZVFWFLSA-N 425.526 1.158 0 50 IDAA COC(=O)C[C@@H](NC(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1)C(=O)OC 11880285 ZGPHVIHHYNXKPL-IERDGZPVSA-N 436.530 1.601 0 50 IDAA O=C(NCc1nnc2n1CCN(C(=O)c1ccc3c(c1)OCO3)CC2)c1cccc(F)c1 12025229 BSFUFLWWPAEOKA-UHFFFAOYSA-N 437.431 1.774 0 50 IDAA O=C(OCc1ccccc1)N1CC[C@@H](S(=O)(=O)N[C@H]2CCCN(c3ncccn3)C2)C1 240886183 INPLAIZUXHTMNA-RBUKOAKNSA-N 445.545 1.776 0 50 IDAA O=C(c1onc2ncccc12)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857719025 BCSUGFPLGJFSOO-UHFFFAOYSA-N 436.472 1.675 0 50 IDAA CCCCS(=O)(=O)N1CCCC[C@H]1C(=O)OCc1nn2c(=O)cc(C)nc2s1 1875256302 OVOOGRXBXDGQND-ZDUSSCGKSA-N 428.536 1.487 0 50 IDAA CN(C[C@H](O)COCc1ccccc1)c1ncc(C(=O)N2CCC[C@H]2C(N)=O)cc1Cl 1875262437 BVOLQZUNDHDYNZ-HKUYNNGSSA-N 446.935 1.839 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCN=c4[nH]ccs4)c3C2=O)C(=O)N1 2325896852 ITUIALGPSPUASR-CQSZACIVSA-N 427.486 1.270 0 50 IDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(C1Cc3ccccc3C1)CC2 12131803 YXKASZOBJSRGJR-UHFFFAOYSA-N 449.511 1.504 0 50 IDAA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1OC 13786147 MINOBWAIXJDIQH-CAPFRKAQSA-N 439.512 1.923 0 50 IDAA O=C(CCn1cncn1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1 14533351 HMGNZMSCPBAROJ-HXUWFJFHSA-N 426.521 1.652 0 50 IDAA Cc1noc(C)c1CC(=O)N1CCN(CCOc2cccc(CN3CCOCC3)c2)CC1 15005996 ZVRYJGUYNALWLU-UHFFFAOYSA-N 442.560 1.889 0 50 IDAA COc1ccc([C@@H](CC(=O)O)NC(=O)CCn2c(=O)nc(O)c3ccccc32)cc1OC 485519711 XEWZVOVAFOGMQK-OAHLLOKOSA-N 441.440 1.842 0 50 IDAA O=C(N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(Cn2cnnn2)cc1 670458571 LVRUVMFYHREGQI-HMXGKDEJSA-N 429.528 1.019 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CC[C@H](c5cnccn5)C4)ccc3C2=O)C(=O)N1 2325901532 JXIKDMGLYHXXQE-SCLBCKFNSA-N 434.456 1.259 0 50 IDAA COc1cccc(NC(=O)c2cn(CCNC(=O)c3cccc(OC)c3OC)nn2)c1 12134970 BCCUWTFEIWHDJA-UHFFFAOYSA-N 425.445 1.986 0 50 IDAA COc1ccc(C(=O)NCCn2cc(C(=O)Nc3ccccc3)nn2)c(OC)c1OC 14993900 VOTXIRDSIPAUJN-UHFFFAOYSA-N 425.445 1.986 0 50 IDAA Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cnn(C)c2Cc2ccccc2)CC1 225544392 PCJDMXCKCGVZAU-UHFFFAOYSA-N 443.529 1.762 0 50 IDAA O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCCCN2CCCC2=O)CC1 245255839 LQNGORHVBWRQRR-KESTWPANSA-N 442.560 1.468 0 50 IDAA Cn1c(=O)c2nc(Br)n(C[C@@H]3CCN(C(=O)c4ccccc4)C3)c2n(C)c1=O 253398502 WKFICFHOIGEBAE-GFCCVEGCSA-N 446.305 1.359 0 50 IDAA CN1CCN(CC(=O)N2CC[C@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)CC1=O 952894419 QUPQYTSPNBVDAO-IBGZPJMESA-N 437.422 1.543 0 50 IDAA Nc1cc(N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)nc(N2CCOCC2)n1 1857686107 IISIFHSMOHMCIL-UHFFFAOYSA-N 431.518 1.724 0 50 IDAA Cc1ocnc1C(=O)N1CCCNC(=O)c2nn(C)c3c2C[C@@H](CC3)N(C)C(=O)CCC1 1857724401 BXZCVLALWWVNIF-OAHLLOKOSA-N 442.520 1.088 0 50 IDAA O=C(NCc1cc[nH]n1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1cnccn1)C2 2100477120 HHHVXRDJLJROMX-ZWCUEREDSA-N 425.537 1.214 0 50 IDAA C[C@@H](CC(=O)N1CCC([S@@](C)(=O)=NC(=O)Cn2nnc(C3CC3)n2)CC1)n1cccn1 2332239150 YKTJSVRTVOGEGH-AOYOOGHLSA-N 448.553 1.014 0 50 IDAA CCn1ccnc1CN(C)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 11936563 GHTRKPSQJJQQAE-UHFFFAOYSA-N 449.577 1.825 0 50 IDAA CCN1CCC[C@H]1CNC(=O)CC[C@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O 223213882 DRPSCVHHBIGXSV-ZWKOTPCHSA-N 446.548 1.547 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 952894114 PPTNAIHNVRQXBS-CQSZACIVSA-N 429.384 1.155 0 50 IDAA Cn1c(CCNC(=O)[C@@]23CC[C@@H](N4CCOCC4)C[C@H]2CCNC3)nc2ccccc21 1857689852 ZOSKYPJFAZJGCY-KHCICDEESA-N 425.577 1.713 0 50 IDAA CN(C)S(=O)(=O)N1CCN(C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 19908983 WMTZFRIWNRKFRO-FQEVSTJZSA-N 447.557 1.081 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)cc1 65364061 DODHGCMUKKXELN-UHFFFAOYSA-N 433.534 1.141 0 50 IDAA CCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 240067714 RZSSLCQNNAGTQY-SWBPCFCJSA-N 431.482 1.239 0 50 IDAA C[C@H]1c2ccccc2CN1C(=O)CN1C(=O)CC[C@@H](N2Cc3ccc(N)cc3C2=O)C1=O 1776004476 SIXQQOKNTFICHD-VBKZILBWSA-N 432.480 1.846 0 50 IDAA CCCN1CCC[C@H](C(=O)N2CCCCC[C@H](NC(=O)c3cncc(C(N)=O)c3)C2)C1 2325864556 SLGSGCGEKFPXLU-PXNSSMCTSA-N 429.565 1.804 0 50 IDAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)CCn2cncn2)C1 11720470 FWKQXZHMSCKFOA-FQEVSTJZSA-N 428.581 1.979 0 50 IDAA CN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)c3nccn3C)C2)(c2ccccc2F)C1=O 11789947 JURYMFSOKUSUCJ-CMJOXMDJSA-N 440.475 1.697 0 50 IDAA COC(=O)C1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@@H]2CCCO2)CC1 15066746 BXWLGWHMMOIXSP-SFHVURJKSA-N 425.551 1.631 0 50 IDAA CN(CC(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1)[C@H]1CCS(=O)(=O)C1 225352689 KRJBVVJCMRLVKJ-YOEHRIQHSA-N 431.961 1.851 0 50 IDAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21 263587635 JJIYIYXHWWGXJY-WBVHZDCISA-N 435.546 1.917 0 50 IDAA Cc1cc(CC(=O)N2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)on1 1857675217 OJIBRVFFPOTFAA-HXUWFJFHSA-N 431.464 1.962 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(NC(=O)c4cc5ccccc5c(O)n4)cc3C2=O)C(=O)N1 2325896271 VGRBIOPMUXTYLH-SFHVURJKSA-N 430.420 1.954 0 50 IDAA COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccccc2)cc1 784355 NQSHHFACCHEDOF-UHFFFAOYSA-N 431.514 1.614 0 50 IDAA C[C@@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)C1=O 19821112 STDPNEGAYYCYAB-QGZVFWFLSA-N 427.526 1.957 0 50 IDAA Cc1cc(CCNC(=O)C2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc(C)c1O 170605667 ANMDGUHMNJFHBK-UHFFFAOYSA-N 434.562 1.811 0 50 IDAA CNC(=O)[C@H]1CCCN1CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 225515926 XIBAYAZWWRYLCC-MRXNPFEDSA-N 438.550 1.019 0 50 IDAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1ncccc1C(=O)NC)C2 1857691006 XQRIBNHHZWVJCA-IEGUWTFLSA-N 430.549 1.702 0 50 IDAA COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN2[C@@H](c3ccccc3)COC[C@H]2C1 1875242141 OQQILYTUBIDZBW-VQIMIIECSA-N 431.514 1.241 0 50 IDAA Cc1nc(NC[C@@H]2CN3CCCC[C@@H]3CO2)cc(=NC[C@@H]2CN3CCCC[C@H]3CO2)[nH]1 2325709732 LJUMHWXHJWTHHG-PLACYPQZSA-N 430.597 1.537 0 50 IDAA CC(=O)NC1(CC(=O)N2CC[C@@H](C)[C@@H](CNC(=O)c3cn4cc(C)nc4s3)C2)CC1 2325824343 YWOPXRBEQLUGFJ-CJNGLKHVSA-N 431.562 1.977 0 50 IDAA CN(Cc1ccc(F)c(F)c1)C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325887182 XGXZOXHBPMLKDU-SFHVURJKSA-N 427.407 1.998 0 50 IDAA O=C(C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1)NCCc1nc(-c2ccccc2)no1 14974387 YWOWYJRESBULPX-IBGZPJMESA-N 437.475 1.925 0 50 IDAA COc1cc(=O)n2c(c1C(=O)N1CCC[C@@H](O)C1)CCN(Cc1ccc(C)s1)CC2 15002638 SLUTXHFUQSOJTD-MRXNPFEDSA-N 431.558 1.882 0 50 IDAA CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccccc1Cl)c(=O)n2C 20168575 GFDGYDBAHRFCGB-UHFFFAOYSA-N 430.848 1.872 0 50 IDAA CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1CN1CCC(C(=O)OCC)CC1 55555004 HGAMNYJTWHWMKU-UHFFFAOYSA-N 443.464 1.393 0 50 IDAA CCOc1ccc(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCC3)cc1 169764939 ABXYMHBEGVDZST-UHFFFAOYSA-N 425.445 1.742 0 50 IDAA CNC(=O)[C@H]1CN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c2ccccc2O1 242389370 ZWPMVOUAYOEALF-FXAWDEMLSA-N 443.525 1.220 0 50 IDAA C[C@H](CCN1CCN(C)CC1)NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2 472750183 LIVMPIZHOAKHFP-GOSISDBHSA-N 436.622 1.376 0 50 IDAA CS(=O)(=O)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(-c3nnco3)c2)cc1F 1875262344 RLALVDQLHBTULR-UHFFFAOYSA-N 440.434 1.366 0 50 IDAA O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@H]12 14741144 QWYYQZVDWUOKCL-PKOBYXMFSA-N 439.907 1.003 0 50 IDAA CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CNCCCN1CCOCC1 20118622 OEEZQXGRICLSMO-UHFFFAOYSA-N 430.505 1.632 0 50 IDAA CC(=O)OC[C@H]1O[C@@H](Sc2ccccn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 25759079 MGGZRMLMASJEHA-FTWQHDNSSA-N 441.458 1.257 0 50 IDAA COc1cc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2F)cc(OC)c1 55254494 BKTCVDIZYRSPEJ-IBGZPJMESA-N 433.455 1.989 0 50 IDAA O=C(C[C@H]1N=C(O)N(Cc2ccccc2)C1=O)Nc1ccc(N2CCCS2(=O)=O)cc1 252501336 UEGUDOLBBKVSAQ-GOSISDBHSA-N 442.497 1.880 0 50 IDAA CN(CC(=O)OC(C)(C)C)[C@H]1CN(Cc2nnc(C(=O)Nc3ccccc3)s2)C[C@H]1O 253415634 LGFOADKUYPAMEV-JKSUJKDBSA-N 447.561 1.609 0 50 IDAA Cc1cc(C(=O)N2CCN(C(=O)Nc3ccnn3[C@H]3CCS(=O)(=O)C3)CC2)c(C)o1 482822746 NLDHIIQGVJUBKG-HNNXBMFYSA-N 435.506 1.442 0 50 IDAA O=C(Cn1nnnc1[C@H](c1ccccc1)N1CCOCC1)NCc1nc2ccccc2o1 827864074 UBDFIGPGVCUAGT-NRFANRHFSA-N 433.472 1.552 0 50 IDAA COc1cc(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc(OC)c1OC 952991533 ZQRNLHWTZUGKTL-UHFFFAOYSA-N 441.550 1.591 0 50 IDAA COc1ccccc1N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O 637706 ZSZZVYATSCDTIT-UHFFFAOYSA-N 444.513 1.898 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCOc2ccccc2)cc1OC 12195371 ZXTOJDBULWGONQ-HXUWFJFHSA-N 441.528 1.932 0 50 IDAA Cn1cc([C@H]2CCCCCN2S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cn1 12234469 AGTNYIANOUNTEX-QGZVFWFLSA-N 431.518 1.277 0 50 IDAA O=C(CCCn1nnnc1CN1CCOCC1)N1CCCN(Cc2cccs2)CC1 14968711 LYFIESJYDXCPDS-UHFFFAOYSA-N 433.582 1.082 0 50 IDAA O=C1NCCN(Cc2cccc(F)c2)[C@@H]1CC(=O)N1CCN(C(=O)c2cccs2)CC1 55254292 ZZJMCJYUFWIPHT-GOSISDBHSA-N 444.532 1.562 0 50 IDAA CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1 67630282 QAOFSZZRELSPOV-UHFFFAOYSA-N 432.550 1.430 0 50 IDAA COC(=O)c1cn(-c2cccc(C3N4CC5(C)CN3CC(C)(C4)C5=O)c2)cc2c(=O)[nH]nc1-2 252499840 SGDJZVXXYIPTNM-UHFFFAOYSA-N 447.495 1.677 0 50 IDAA O=C(Cn1nnnc1[C@@H](c1ccccc1)N1CCOCC1)N(Cc1ccncc1)C1CC1 827873000 CRALEYWETIZZLJ-JOCHJYFZSA-N 433.516 1.681 0 50 IDAA CNC(=O)CN(Cc1cc(S(C)(=O)=O)ccc1F)C(=O)CN1CCc2ccccc21 1875378974 JPLBYQDAGZUXCS-UHFFFAOYSA-N 433.505 1.367 0 50 IDAA CCOc1ccc(NC(=O)[C@H](C)O)c(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)c1 1062174 SNDXLAPIQDEAGW-AWEZNQCLSA-N 449.529 1.884 0 50 IDAA CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O 1209816 ZWOWFKGCMLCWJV-GOSISDBHSA-N 429.498 1.447 0 50 IDAA CCn1ncc(Br)c1C(=O)Nc1cnn(C)c1C(=O)Nc1cnn(C)c1C 2798560 IRPZCSHBCUUFOR-UHFFFAOYSA-N 435.286 1.946 0 50 IDAA O=C(CCn1cncn1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20917288 JEVAVCMMPXDVKF-LJQANCHMSA-N 426.521 1.206 0 50 IDAA COc1ccc(OCc2cc(C(=O)N3CCN(CC(=O)N(C)C)CC3)no2)c(Cl)c1 36383271 JCLRHHIMVOYXEO-UHFFFAOYSA-N 436.896 1.762 0 50 IDAA COc1cccc(C(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)c1OC 72115692 HXZCJRJQZIVXFP-UHFFFAOYSA-N 440.548 1.516 0 50 IDAA CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225406640 LATKKCRUUKXPIC-CVEARBPZSA-N 440.525 1.820 0 50 IDAA biogenic O=C(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 238901756 MLQZGIPLWFHGLW-OBPFAHSISA-N 443.506 1.389 0 50 IDAA O=C1N[C@H](CCC(=O)N2CCC[C@H](c3nnc4ccccn34)C2)C(=O)Nc2ccccc21 409413927 WAPOQUUJESQJHV-MAUKXSAKSA-N 432.484 1.966 0 50 IDAA O=C(COCc1nc2ccc(F)cc2[nH]1)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 670444735 HTIOHSHGAKCRBP-ZOOHCMMUSA-N 449.530 1.902 0 50 IDAA CC(C)N=c1[nH]c(N2C[C@H](CCN3CCCC3=O)c3ccccc32)nc(=NCCO)[nH]1 2325775664 YQABZJBOTIHJJO-INIZCTEOSA-N 425.537 1.188 0 50 IDAA COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C 2325870112 KGCKUJFLGCKNBV-VIFPVBQESA-N 438.204 1.596 0 50 IDAA COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@]12C(=O)Nc1ccccc12 9420264 VDNRZVAIJXPBMP-XMMPIXPASA-N 444.447 1.574 0 50 IDAA COCCN1C(=O)C[C@@](CC(=O)N(C)CCc2cnn(C)c2)(c2ccccc2Cl)C1=O 11882163 NJZSMIHJRMLRHY-QFIPXVFZSA-N 446.935 1.808 0 50 IDAA O=S(=O)(NCCNc1cc(N2CCOCC2)ncn1)c1cccc(C(F)(F)F)c1 82230629 WFRPAWOQDFDCKC-UHFFFAOYSA-N 431.440 1.722 0 50 IDAA COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)C2=O)cc1OC 225420749 UCHGZJJQLWTGEK-XSLAGTTESA-N 427.501 1.885 0 50 IDAA biogenic CN(C)CCNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 263617553 OIWYLSAYKHOENC-FQEVSTJZSA-N 425.533 1.685 0 50 IDAA O=S(=O)(c1ccc(Cl)s1)N1C[C@@H]2CN(CCCn3cccn3)C[C@]2(CO)C1 1772808078 YNABBBNNRGQPGE-WMLDXEAASA-N 430.983 1.603 0 50 IDAA CC(C)(C(N)=O)C(=O)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)[C@H]2CSCCS2)C1 1875347168 JNPFAABTXMTRBA-ZOCZFRKYSA-N 435.615 1.679 0 50 IDAA Cc1cn2nc(C(=O)NC[C@H]3[C@H](C4CC4)CCN3c3ncnc4cnccc34)cc2c(=O)[nH]1 1875359732 OCXBHJAHUOEPOB-YWZLYKJASA-N 444.499 1.704 0 50 IDAA CO[C@@H](C(=O)NCCN(C(=O)c1cn(C2COC2)nn1)C1CC1)c1ccccc1Cl 2325828905 VAAYQXKOEAFYQC-GOSISDBHSA-N 433.896 1.611 0 50 IDAA O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)c3ccc4ccccc4c3)C[C@H]12 14539923 SLHWMUCVHDCEHN-FGZHOGPDSA-N 429.476 1.940 0 50 IDAA Cc1c(CN2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccn3)C2)cnn1C 14752613 SWERHECWIXQPBU-QFIPXVFZSA-N 427.549 1.780 0 50 IDAA O=C1NCCN(CCCc2ccccc2)[C@H]1CC(=O)N1CCN(Cc2ccccn2)CC1 19224179 QQOTZYYOGIUPQS-QHCPKHFHSA-N 435.572 1.549 0 50 IDAA CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(F)cc1 19585913 XUZPHEXODYQOLL-UHFFFAOYSA-N 449.504 1.519 0 50 IDAA CN(C)c1cc(NS(=O)(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)ncn1 225695438 UPQWMOJTAFSUKE-UHFFFAOYSA-N 439.441 1.184 0 50 IDAA COc1ccc(CNC(=O)Cn2ccn3nc(-c4ccc(OC)cc4)c(CO)c3c2=O)cc1 263619080 WULBTIBYSOZHSB-UHFFFAOYSA-N 448.479 1.989 0 50 IDAA CC(C)c1noc(CCCNC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)n1 888090853 XQUJYJLSPQTDHY-MRXNPFEDSA-N 449.533 1.864 0 50 IDAA COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2ccc(-c3nnn(C)n3)cc2)cc1OC 1529146440 OUVMPVQAQYQYPE-WOJBJXKFSA-N 439.472 1.469 0 50 IDAA O=C(NCCc1nc(O)c2ccccc2n1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2 1857703606 OSDHXKDMAKUQKX-NXMSCROESA-N 439.560 1.475 0 50 IDAA CC(C)[C@@H](NS(C)(=O)=O)C(=O)N1CCCN(C(=O)CSc2ccccc2)CC1 1875322533 VXMZOXHGZCSDTI-GOSISDBHSA-N 427.592 1.413 0 50 IDAA CC1CCN(CCc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CC1 1875356073 SOHDYHQNXKGZJM-FQEVSTJZSA-N 436.516 1.303 0 50 IDAA C[C@]1(c2cccc(C(=O)N3CC[C@@H](Cn4cc(-c5cccnc5)nn4)C3)c2)NC(=O)NC1=O 1875360311 FELYWXCUAYQIOH-IQMFZBJNSA-N 445.483 1.557 0 50 IDAA O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)CCC1=O 12458857 UDEVSUHTBWDFFU-KRWDZBQOSA-N 446.573 1.284 0 50 IDAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cccc(OC)c1)CC2 14534895 RYAUJFJPODQAOJ-UHFFFAOYSA-N 440.500 1.793 0 50 IDAA COc1ccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)c(OC)c1 19836344 JMLFECXMVYSTNE-GOSISDBHSA-N 429.521 1.191 0 50 IDAA COc1ccc(CCN2C(=O)[C@H](CCC(=O)N[C@@H](CO)c3ccccc3)N=C2O)cc1 252523125 BXLXHKONQGOXOJ-PMACEKPBSA-N 425.485 1.993 0 50 IDAA CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 823043414 INDLWHUQFQMPAF-GOSISDBHSA-N 428.576 1.264 0 50 IDAA Cn1cc([C@H](O)C2CCN(C(=O)NC3CC(C)(c4ccccc4)C3)CC2)c(=O)n(C)c1=O 1875252654 MJRWQYWISFKJOJ-RKRRMPDFSA-N 440.544 1.659 0 50 IDAA O=C(NCC[C@@H]1CCCN(C(=O)c2cncc(-n3ccnn3)c2)C1)[C@@H]1CCCc2n[nH]cc21 1875361339 RUQXMHGGWUCWPM-QFBILLFUSA-N 448.531 1.864 0 50 IDAA COC(=O)c1cncc(N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)n1 2100542616 AVFPRJQSEIVNSG-UHFFFAOYSA-N 426.477 1.080 0 50 IDAA O=C(O)CCc1cccc(NC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c1 2325896764 GIJBRIPPWFEQQE-SFHVURJKSA-N 435.436 1.717 0 50 IDAA O=C1CCCN1CCCN1C[C@H](C(=O)N2CCN(c3ccccc3)C(=O)C2)CCC1=O 15073418 YZVOIOZHKUKOIM-GOSISDBHSA-N 426.517 1.113 0 50 IDAA CCn1ncc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)OC)c1C 17102250 JEJDONVIQZEJBN-JOCIAKSLSA-N 438.509 1.384 0 50 IDAA COC(=O)C1CCN(Cc2ccc(OC)c(OC[C@@H](O)CN3CCN(C)CC3)c2)CC1 19838718 ALFXGPHPBGLQEG-FQEVSTJZSA-N 435.565 1.067 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CN3CCc4[nH]ncc4C3)cc2OC)CC1 20542973 YLIDNNQTXUBTAR-FQEVSTJZSA-N 429.565 1.354 0 50 IDAA COc1ccc(Cl)cc1C(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1 82230726 SVODHDMAPTVCGH-UHFFFAOYSA-N 430.940 1.853 0 50 IDAA Cc1cc(S(=O)(=O)N2CC[S@](=O)C[C@H]2c2cnn(C)c2)ccc1Br 225405825 PGVIDZIUUIQJPF-WNSKOXEYSA-N 432.365 1.985 0 50 IDAA COC(=O)c1cn(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc2c(=O)[nH]nc1-2 263586202 RFUGEPDPXVZEAD-CQSZACIVSA-N 426.429 1.429 0 50 IDAA biogenic NS(=O)(=O)c1cc(C(=O)OCc2cc(=O)n3ccsc3n2)ccc1Br 915450278 LTLSLUZUGACRLN-UHFFFAOYSA-N 444.288 1.523 0 50 IDAA CSCC(=O)N1C[C@@H]2CN(C(=O)c3csc(Cc4ccccc4)n3)C[C@@]2(CO)C1 1772701510 QLZPBOANPMVKOT-IIBYNOLFSA-N 431.583 1.990 0 50 IDAA COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NCCNc1cc(OC)cc(OC)c1 1875326370 IJXYNPLDSVKQCR-UHFFFAOYSA-N 438.502 1.818 0 50 IDAA NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)N2CCC4(CC2)OCCc2ccsc24)[C@@H]3C1=O 2356145814 JJLGEKQWMBFORP-FSTVOOFJSA-N 431.558 1.103 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCc2c(C)n[nH]c2C)c(F)c1 12026356 LYPCRPKHIZAMIN-HXUWFJFHSA-N 431.512 1.566 0 50 IDAA O=C1CCCN1CCC(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 19794355 DWFVXAOPNUAFRR-HXUWFJFHSA-N 442.560 1.536 0 50 IDAA CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 248083431 QXJUHVKDXVNFBY-VJANTYMQSA-N 435.590 1.802 0 50 IDAA biogenic CN1CCN(C(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)CC1 263618823 VRVXMXJWEDEVBO-OAQYLSRUSA-N 437.544 1.781 0 50 IDAA Cc1nc2c(c(=NCCCn3ccnn3)[nH]1)CC[C@@]21CCCN(C(=O)c2cnccn2)C1 1875244025 JBABOWMIWLQOHA-JOCHJYFZSA-N 433.520 1.211 0 50 IDAA COC(=O)c1sc(N2CCN(c3cc(N4CC[C@H]([C@@H](C)O)C4)ncn3)CC2)nc1C 1875362326 ACEKRLRNSMSIPD-CABCVRRESA-N 432.550 1.562 0 50 IDAA C[C@H](O)CN1CCCN(C(=O)Nc2ccc(S(=O)(=O)C[C@@H]3CCOC3)cc2)CC1 2325829828 SYWOTTVTGFJOBS-DLBZAZTESA-N 425.551 1.417 0 50 IDAA Cn1cnc2ccc(C(=O)NCc3cccc(CN4CCC[C@H](C(N)=O)C4)c3)cc2c1=O 2325853016 AIEHIPXDHKBQTE-IBGZPJMESA-N 433.512 1.561 0 50 IDAA COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1 627928 QCTKVZAJFHTKKC-UHFFFAOYSA-N 433.530 1.673 0 50 IDAA COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)c1[nH]nc3c1CCCC3)CC2 14994928 DYOJEJGHQWFMLW-UHFFFAOYSA-N 428.489 1.723 0 50 IDAA CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 39953615 JCKOUAWEMPKIAT-CXQPBAHBSA-N 440.470 1.862 0 50 IDAA in-vitro CC(C)(C)C1=NO[C@H](C(=O)N2CCC[C@@H]2CNC(=O)c2cn(CC(F)(F)F)nn2)C1 2325828656 NNAABFWURNLMOR-YPMHNXCESA-N 430.431 1.752 0 50 IDAA COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)CCn3cncn3)CC2=O)c1 14535374 XFWMXKMUOKSFET-HXUWFJFHSA-N 427.505 1.343 0 50 IDAA Cc1nnc(CCNC(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)[nH]1 19940013 ANOOPGIMUZLCJT-QFIPXVFZSA-N 446.555 1.794 0 50 IDAA Cc1ccc(S[C@H](C)C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1 498185781 MTNQTKOJSPUUBR-QGZVFWFLSA-N 426.608 1.112 0 50 IDAA C[C@@H](NC(=O)CNC(=O)COC(=O)c1ccc(-c2nc[nH]n2)cc1)c1ccc(F)cc1 784783534 HLJHHVSRRWWDRY-CYBMUJFWSA-N 425.420 1.761 0 50 IDAA COc1ccnc(CN2CC3(CCN(c4cc(N)ncn4)CC3)OCCC2=O)c1OC 1704305029 QELLXUBALPZGCO-UHFFFAOYSA-N 428.493 1.259 0 50 IDAA CN1CCc2[nH]nc(C(=O)N3C[C@H]4CN(Cc5ccc(Cl)s5)C[C@]4(CO)C3)c2C1 1772809322 SOVJSNVOXPUNNU-ZUOKHONESA-N 435.981 1.679 0 50 IDAA COCC1CCN(C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)CC1 11933872 CMYKFGQFONMUEN-UHFFFAOYSA-N 439.578 1.835 0 50 IDAA Cc1c(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccn3)C2)cnn1C 14752611 SWERHECWIXQPBU-JOCHJYFZSA-N 427.549 1.780 0 50 IDAA COc1cc(CN(C)CCc2cnn(C)c2)ccc1OC[C@@H](O)CN1CCSCC1 23367273 YOEWRNRNHYZWIE-FQEVSTJZSA-N 434.606 1.892 0 50 IDAA Cc1nc(N2CC[C@@H](CN3CCOCC3)C2)cc(N2CC[C@@H](CN3CCOCC3)C2)n1 229892194 CCICPYFGCQBENK-SFTDATJTSA-N 430.597 1.102 0 50 IDAA Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCS(=O)(=O)C4(CCCCC4)C3)C2=O)cc1 753708024 FDUUYQHCGANFMS-NRFANRHFSA-N 447.557 1.722 0 50 IDAA O=C(NC1CC(NC(=O)c2cccc(-n3cccn3)n2)C1)c1cccc(-n2cccn2)n1 2325711300 RIHDPVYQTVVOSR-UHFFFAOYSA-N 428.456 1.539 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)cc3C2=O)C(=O)N1 2325896743 FPZBVCBZRSZHRG-DCGLDWPTSA-N 427.457 1.068 0 50 IDAA CCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 6149640 CDXOYDBUOZLHMX-HNNXBMFYSA-N 445.520 1.864 0 50 IDAA COCC(=O)N1CCc2c(C(=O)OC)c(OCCCc3ccccc3)cc(=O)n2CC1 12036504 COHWQLFUHRHZTI-UHFFFAOYSA-N 428.485 1.678 0 50 IDAA CCOc1ccccc1CN1CCc2nnc(CCNC(=O)C3CCOCC3)n2CC1 19835649 WLUSCMWYFYERPN-UHFFFAOYSA-N 427.549 1.820 0 50 IDAA O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1 91416425 JYGFTUIGFWAOQT-AWEZNQCLSA-N 425.493 1.236 0 50 IDAA NS(=O)(=O)c1ccc(CCNC(=O)c2nnn(-c3ccccc3)c2-n2cccc2)cc1 206648361 IMYDORYPAXOOEV-UHFFFAOYSA-N 436.497 1.678 0 50 IDAA CCN1CCN([C@H]2CCN(C(=O)[C@@H](Cc3c[nH]c4cc(F)ccc34)NC(C)=O)C2)CC1 487280813 LZBUHHDDQGTHJJ-SIKLNZKXSA-N 429.540 1.593 0 50 IDAA C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 2325889164 CIIYSVFNBGAFCD-UHFFFAOYSA-N 425.938 1.598 0 50 IDAA COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 675720 LXGPLUXMFHEADO-UHFFFAOYSA-N 449.554 1.772 0 50 IDAA COc1ccc(CCNC(=O)C[C@H]2C(=O)NCCN2Cc2cc(OC)cc(OC)c2)cc1 12715131 OGLJMMDCIKBRAX-QFIPXVFZSA-N 441.528 1.762 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cccc(OC)c4)c2=O)CCCC3)no1 169763931 KIDABKILACEDEF-UHFFFAOYSA-N 425.445 1.606 0 50 IDAA CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@H](O)[C@@H](O)[C@@H]4O)ccc2Cl)cc1 255987058 MCIACXAZCBVDEE-QMCAAQAGSA-N 436.888 1.357 0 50 IDAA COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)CCn3cccn3)CC2=O)c1 14533381 JOHVDDCKGYFAJJ-NRFANRHFSA-N 426.517 1.948 0 50 IDAA COCC[C@@H]1CCCCN1C(=O)COc1ccc(N2CCN(c3ccccn3)CC2)nn1 14992760 WYNAULNGHAEYBE-IBGZPJMESA-N 440.548 1.995 0 50 IDAA O=C(NCCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860577 AJWITZYPJZNZAC-GOSISDBHSA-N 443.997 1.720 0 50 IDAA COc1ccc(CNCCOc2ccccc2)c(OC[C@@H](O)CN2CCN(C)CC2)c1 20166320 JUGCECCGCCGMGY-NRFANRHFSA-N 429.561 1.851 0 50 IDAA CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1 170611113 YKNWFAUTFFHIIC-ZFWWWQNUSA-N 432.926 1.600 0 50 IDAA CCN(c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)C(C)C 804321181 HXJBTCSLBXZPTF-QTQZEZTPSA-N 428.493 1.416 0 50 IDAA C[C@]1(c2nc(-c3cn(CCO)c(=O)nc3O)no2)CCN(C(=O)OCc2ccccc2)C1 904853702 MVFVLCSLRPEARK-NRFANRHFSA-N 441.444 1.291 0 50 IDAA O=C(c1cc(-n2cnnn2)n[nH]1)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 2356146242 XYLJTLGTDPBUOG-JOCHJYFZSA-N 427.472 1.963 0 50 IDAA CN(CCC(=O)NC[C@H]1Cc2cccc(-c3ccccn3)c2O1)[C@H]1CCS(=O)(=O)C1 244690903 IZDKFLKLQRHEQC-ZWKOTPCHSA-N 429.542 1.677 0 50 IDAA Cn1c(O)nc2ccc(S(=O)(=O)N[C@@H]3CCCN(Cc4cccs4)C3)cc2c1=O 825631830 LNECXRHSMQVLKO-CYBMUJFWSA-N 434.543 1.644 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC[C@@H]3CC[C@H](N)C3)c(Br)cc21 2325826091 OIFGIOWAQARYEX-QWRGUYRKSA-N 431.356 1.435 0 50 IDAA NC(=O)c1ccccc1CCC(=O)N[C@H]1CC[C@H]2C[C@H]1CN2c1nc(O)c2c[nH]nc2n1 1875358894 MTGTVZIBCSXBMC-ZQIUZPCESA-N 435.488 1.264 0 50 IDAA CC(C)C[C@H](C(N)=O)C(=O)N1CCN(C(=O)CSc2cccc(F)c2)C[C@@H](O)C1 1875359447 DHBUIJAXHORMDG-NVXWUHKLSA-N 425.526 1.097 0 50 IDAA O=S1(=O)N(CCCO[C@H]2CCOC2)c2ccccc2N1CCCO[C@@H]1CCOC1 2325734272 RWQZKXAAJHVHGU-HDICACEKSA-N 426.535 1.949 0 50 IDAA CC(=O)NCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccncc2)C1 14534523 OQYLQQCPSBKGPP-VQTJNVASSA-N 428.508 1.990 0 50 IDAA C[C@H]1CN(Cc2nnnn2CC(=O)NC2CCN(Cc3ccccc3)CC2)C[C@@H](C)O1 14947971 DMCAMMFQDUXSSG-HDICACEKSA-N 427.553 1.063 0 50 IDAA C/C=C(\C)CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1ccc(OC)cc1 14952433 XNBOQSXJKWHTLW-JOICGQAWSA-N 427.505 1.971 0 50 IDAA C[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)c2C(N)=O)C1 34886412 YOFLDZFSJFNKEW-ZDUSSCGKSA-N 430.530 1.961 0 50 IDAA CNC(=O)c1cc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)ccc1OC 71754817 QLDJKZALEDRULN-UHFFFAOYSA-N 433.530 1.366 0 50 IDAA CC[C@H]1CN(c2nc(C)nc(N3CCN(CCOC)[C@H](CC)C3)n2)CCN1CCOC 170598864 PUCPNKSCNANVMW-BGYRXZFFSA-N 435.617 1.274 0 50 IDAA C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1ccc(S(C)(=O)=O)nc1 225455180 KBQYGCIVISVARR-GFCCVEGCSA-N 432.545 1.270 0 50 IDAA O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(OC(F)(F)F)cc1 247769950 NSBURZHNRLPWTQ-GUTXKFCHSA-N 435.424 1.931 0 50 IDAA COc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC[C@H]1C 248038325 KAKXBGKPFHLDAY-ZBFHGGJFSA-N 444.575 1.517 0 50 IDAA COc1cc(NC(=O)C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@H]2CO)cc(OC)c1 441159300 ZAPCYZBNNUQKLY-UWJYYQICSA-N 427.501 1.642 0 50 IDAA CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O 447746992 RTDZOQUUUOLCFP-HXOBKFHXSA-N 428.533 1.939 0 50 IDAA Cc1ccccc1OCCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@@H](C(N)=O)C1 1762143426 YIUDYFQTRTXTLF-QGZVFWFLSA-N 426.521 1.603 0 50 IDAA O=C1CC[C@H](N2Cc3c(cccc3C(=O)N3CCc4ccccc4[C@H]3C(=O)O)C2=O)C(=O)N1 2325896966 LJIYXBNKFKSOET-ICSRJNTNSA-N 447.447 1.272 0 50 IDAA COc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)C[C@@H]2C[C@@H](C)NC(=S)N2)O3)nn1 11783773 RPFZHUASGZVXRJ-UHOFOFEASA-N 427.530 1.587 0 50 IDAA CS(=O)(=O)N1CCN([C@H](c2ccccc2Cl)c2sc3ncnn3c2O)CC1 218610055 LUMKPMPFAOBUNI-CYBMUJFWSA-N 427.939 1.816 0 50 IDAA COCCNC(=O)[C@H](C)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 245257373 YVYIAWMOHAULTK-JYJNAYRXSA-N 443.541 1.178 0 50 IDAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1ncoc1C 1857741299 MKRCBNUYVRPIGT-DLBZAZTESA-N 426.473 1.593 0 50 IDAA Cc1cc(=N)[nH]n1Cc1cccc(C(=O)NCC(=O)Nc2ccc(-n3cncn3)cc2)c1 1875353146 KUCTZHDQUDOHFX-UHFFFAOYSA-N 430.472 1.602 0 50 IDAA O=C(C[C@@H]1CC(=O)NC1=O)NC[C@@H]1CN(C(=O)c2cccc3nonc23)Cc2ccccc21 1875360150 ZXXXAEIWPWGBQN-HUUCEWRRSA-N 447.451 1.131 0 50 IDAA N=c1nc(N2CCC(NC(=O)CCC(=O)NC(c3ccccc3)c3ccccc3)CC2)[nH][nH]1 2325860802 UQJFLBHQRTXFTL-UHFFFAOYSA-N 447.543 1.988 0 50 IDAA COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC 899985 QOCUGTGZUFXOOY-UHFFFAOYSA-N 438.477 1.998 0 50 IDAA COCCOC1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@H]2CCCO2)CC1 12437796 URCQNEFQFSHYKF-HXUWFJFHSA-N 441.594 1.873 0 50 IDAA CC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)Cn2nc3ccccc3n2)CC1=O 14538436 FAGJZGOIYZTAAR-LJQANCHMSA-N 436.516 1.739 0 50 IDAA COc1ccc(S(=O)(=O)N2CCC[C@H](n3cc(C(=O)NC(C)C)nn3)C2)cc1OC 14981730 IQUQPCSIEOJZFZ-AWEZNQCLSA-N 437.522 1.459 0 50 IDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1 15671365 RMBVNHOQTNWUJY-UHFFFAOYSA-N 434.541 1.187 0 50 IDAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(CCN1CCOCC1)C2 19225829 WKESSZYJAVNHJU-UHFFFAOYSA-N 426.565 1.554 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(F)cc1 19631714 OZYBGNMYXTWUTK-DMVFFGLYSA-N 440.500 1.979 0 50 IDAA COc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)n2)cc1 40267376 YLQJJXFKTCCLPO-QGZVFWFLSA-N 433.530 1.591 0 50 IDAA O=C(c1cccc(NN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)N1CCN(c2ncccn2)CC1 170607819 IEDKJUKWGDVKJD-KDURUIRLSA-N 432.484 1.717 0 50 IDAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCCCO[C@@H]2CCCCO2)cc1C 225842580 PIBUITDDZROIMQ-YZGWKJHDSA-N 441.546 1.904 0 50 IDAA C[C@@]1(C2CCN(CCN3c4cccc5cccc(c45)S3(=O)=O)CC2)NC(=O)NC1=O 437880505 GGKDEAQNIKLNDS-NRFANRHFSA-N 428.514 1.659 0 50 IDAA O=C(Nc1cccc([C@@H](O)CO)c1)C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O 785045485 DVARZIUISADYOF-IBGZPJMESA-N 425.416 1.639 0 50 IDAA O=C1NCC[C@H]2CN(CCO2)C(=O)CCCc2cn(nn2)CCOc2ccc(F)cc21 1704322110 FWSUVVNGEWKDJJ-KRWDZBQOSA-N 431.468 1.180 0 50 IDAA COCCO[C@H]1COCC[C@@H]1NC(=O)C(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1 1776002336 HBELCYNFUOKFGS-FPOVZHCZSA-N 444.532 1.404 0 50 IDAA CN1C(=O)CCCN(C(=O)c2ccccn2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857727184 MSWVWOJBDBJVFE-MRXNPFEDSA-N 438.532 1.187 0 50 IDAA CC(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1cccc2c1NC(=O)CO2)c1ccccc1 2325823818 FTBOJPYFSXISOA-YLJYHZDGSA-N 436.468 1.824 0 50 IDAA CCOC(=O)CC[C@H](NC(=O)c1ccc(NCN2C(=O)CCC2=O)cc1)C(=O)OCC 4058454 QPMMMQYNOJWQNW-INIZCTEOSA-N 433.461 1.210 0 50 IDAA CN1C(=O)C[C@@](CC(=O)N2CCN(C(=O)c3cccs3)CC2)(c2cccc(F)c2)C1=O 12282722 LZUMWBMABILOIN-JOCHJYFZSA-N 443.500 1.888 0 50 IDAA CC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CN2C1=O 14755779 XBRWKJHLHKHUNG-CQDKDKBSSA-N 435.406 1.499 0 50 IDAA COc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(F)c2F)cc(OC)c1 55254491 BKTCVDIZYRSPEJ-LJQANCHMSA-N 433.455 1.989 0 50 IDAA COc1ccccc1CCN1C(=O)N[C@H](CC(=O)NCCn2cnc3ccccc32)C1=O 206256844 PFYMZAKZRUBJJH-GOSISDBHSA-N 435.484 1.714 0 50 IDAA COC(=O)CC1CCN(C(=O)C[C@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)CC1 223229227 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442.541 1.046 0 50 IDAA O=C1CC[C@H](N2Cc3cc(-n4cc(CCN5CCCCCC5)nn4)ccc3C2=O)C(=O)N1 1875356316 TWIBCBJFMMTIFA-FQEVSTJZSA-N 436.516 1.447 0 50 IDAA CC[C@@H](Oc1ccccc1)C(=O)N1CCC(O)(c2cn(Cc3cnns3)nn2)CC1 1875358497 XYIUBHXPEKVEOL-QGZVFWFLSA-N 428.518 1.846 0 50 IDAA C[C@@]1(C(=O)N[C@@H]2CN(C(=O)c3ccnc4[nH]nnc34)CCc3ccccc32)CCNC(=O)C1 1875360630 JWQKTAGITBMFTO-UZUQRXQVSA-N 447.499 1.125 0 50 IDAA O=C(NC1CCN(C2CCOCC2)CC1)[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1 2356149616 MCABPEUHOJEFER-YADHBBJMSA-N 428.533 1.272 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCC(N3CCCC3)CC2)cc1OC 12028256 CDAIYYDCSOQJOI-FQEVSTJZSA-N 444.576 1.481 0 50 IDAA CCOC(=O)C1CCN(Cc2cccc(OC[C@H](O)CN3CCN(CC)CC3)c2)CC1 20535150 AMJBBQVULPPKGC-JOCHJYFZSA-N 433.593 1.839 0 50 IDAA Cc1ccc(O)c(C(=O)NCCN(CCN2CCOCC2)C(=O)c2cc(C)ccc2O)c1 170596548 DRLLZVZCYVWHPW-UHFFFAOYSA-N 441.528 1.919 0 50 IDAA COC(=O)Cn1ncc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c1C 170599133 BCXZLEIRKDOZQP-HNNXBMFYSA-N 436.490 1.074 0 50 IDAA 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CC(=O)Nc1ccc(OC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1 1109707 RRGWYJLNLPOGGR-SFHVURJKSA-N 444.465 1.650 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2cccc(CNCCc3cnccn3)c2)CC1 11879818 ROUKPMXPFZQBRY-OAQYLSRUSA-N 428.533 1.434 0 50 IDAA C[C@H](c1ccon1)N(C)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 12161276 WQTQCAHZWXJGCE-QRQCRPRQSA-N 430.480 1.982 0 50 IDAA COC(=O)c1c(OCC[C@@H]2CCCN2C)cc(=O)n2c1CCN(C(=O)CC1CC1)CC2 12211944 YYWKJKRIYGVUJU-KRWDZBQOSA-N 431.533 1.683 0 50 IDAA CC(=O)OC[C@H]1O[C@@H](N2CCc3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 19912031 RTRYJIOTUZUULJ-QMCAAQAGSA-N 449.456 1.132 0 50 IDAA O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 38530774 CSYUXWZGVNXMSG-UHFFFAOYSA-N 425.461 1.102 0 50 IDAA CC1(Cn2cc(C(=O)N[C@H]3CC(=O)N(Cc4ccccc4C(F)(F)F)C3)nn2)COC1 466356072 XYWQUTZGJHTRLT-AWEZNQCLSA-N 437.422 1.864 0 50 IDAA Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1C 2325887001 PXXIFGZFYVIZPZ-LJQANCHMSA-N 441.509 1.543 0 50 IDAA 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CC(C)n1cc(C(=O)N[C@@H]2CN(C(=O)c3cccc(N)c3N)C3(CCOCC3)C2)nn1 1875330482 ZLSWJDKKUFHUCE-AWEZNQCLSA-N 427.509 1.217 0 50 IDAA NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc(O)cc(C(F)(F)F)n2)CC1 8584534 XYQQUQNDOASUQV-UHFFFAOYSA-N 447.483 1.626 0 50 IDAA Cc1c(NC(=O)NCC2(O)CN(C(=O)OC(C)(C)C)C2)c(=O)n(-c2ccccc2)n1C 225851377 YCDUSUBHLUHABW-UHFFFAOYSA-N 431.493 1.588 0 50 IDAA CCn1c(=O)c2ccccc2n(CC(=O)N[C@H](C)c2ccccc2NS(C)(=O)=O)c1=O 918092178 NFLNYEIOFSMDBW-CQSZACIVSA-N 444.513 1.432 0 50 IDAA COc1nc2c(cc1CNC(=O)Cn1nc(C)cc1N)C(=O)N(CCc1ccccn1)C2 1506397647 XBRDQPZWIVJFKG-UHFFFAOYSA-N 435.488 1.087 0 50 IDAA COCC1(CNC(=O)[C@]2(C)CCC(=O)NC2)CCN(C(=O)[C@H]2CCC(=O)[C@H](C)C2)CC1 1857532511 WLSFJUCVXSTUSN-HYFFOGBASA-N 435.565 1.279 0 50 IDAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1n[nH]c2c1CCCC2 1857677162 YNBYMJHGFSJQEM-GOSISDBHSA-N 429.565 1.368 0 50 IDAA O=C(NC[C@]1(O)CCOc2ccccc21)C1CCN(S(=O)(=O)c2cccnc2)CC1 1875327397 UJCQQDOLEACDPM-OAQYLSRUSA-N 431.514 1.269 0 50 IDAA Cc1c(C(=O)NCc2ocnc2Cn2cc([C@]3(O)CCOC3)nn2)[nH]c2ccc(F)cc12 1875337906 IVIYFDBVVZDXHG-NRFANRHFSA-N 440.435 1.781 0 50 IDAA CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)CC1 8828751 OKODXEZWRZODPP-UHFFFAOYSA-N 441.550 1.609 0 50 IDAA CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1 11878445 BTLKWOJHXCJCIL-XMMPIXPASA-N 441.528 1.892 0 50 IDAA O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16650652 FZZILDYXOJRUMI-ROUUACIJSA-N 425.485 1.401 0 50 IDAA COc1ccc(CNCCn2nc(C)cc2C)c(OC[C@H](O)CN2CCN(C)CC2)c1 19744163 QFAYCDHIUXSUEM-OAQYLSRUSA-N 431.581 1.285 0 50 IDAA COC(=O)CCCC(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20912589 FHHJKXFNNBVMEG-LJQANCHMSA-N 431.533 1.867 0 50 IDAA C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 252444461 FWFYTZRIEGTEQO-IQWQSGHPSA-N 447.557 1.988 0 50 IDAA COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(Cc5ccncc5)C(=O)[C@H]24)O3)cc1OC 252694779 PXEJCMCVHDBDIB-NCAYHCJHSA-N 449.507 1.740 0 50 IDAA CN1C(=O)C[C@H](NC(=O)N2CCC([C@@]3(C)NC(=O)NC3=O)CC2)[C@H]1c1ccc(F)c(F)c1 491022482 RZQQATAOCAUTJM-LUQKVYGDSA-N 449.458 1.256 0 50 IDAA CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2c1NC(=O)CO2)c1ccccc1 2325823816 FTBOJPYFSXISOA-PXNSSMCTSA-N 436.468 1.824 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)OCC4CC5(CCO5)C4)cc3C2=O)C(=O)N1 2325900661 DUYQFHKZQOBPPH-QQHGCPPCSA-N 427.457 1.243 0 50 IDAA CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2576826 PYXZXWLFAMZVPY-OXUWNYNTSA-N 447.231 1.457 0 50 IDAA CN1CCC(CNC(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2C(F)(F)F)CC1 20210007 USLRYXVRBXINHI-SFHVURJKSA-N 426.483 1.854 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(C3CCCC3)CC2)cc1 20542393 SDOKHPGIDUYGGF-QFIPXVFZSA-N 428.577 1.863 0 50 IDAA O=C1CCCC[C@@]2(C(=O)NC3CC(NC(=O)[C@@]45CCCCC(=O)N4CCC5)C3)CCCN12 2325816691 XOYDZOSDDMYHTP-OSZFHHHMSA-N 444.576 1.620 0 50 IDAA CCCN1CCC(NC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)CC1 11934189 SDXGTIYOGVZTDL-IBGZPJMESA-N 432.565 1.385 0 50 IDAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)CCn1cccn1)CC2 14991826 HXGQVWJKNLFPNZ-UHFFFAOYSA-N 428.489 1.628 0 50 IDAA CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2 14996784 PRZDBCQMKDBPSF-DYESRHJHSA-N 441.532 1.915 0 50 IDAA COc1cc(CN2CCN(CCO)CC2)ccc1OC[C@@H](O)CN1CCCCCCC1 19226914 ZTKQDPTVEIVLEU-QFIPXVFZSA-N 435.609 1.811 0 50 IDAA COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1NS(C)(=O)=O 170596390 AUUXOZJFNJBRNP-NEPJUHHUSA-N 441.369 1.596 0 50 IDAA O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCC[C@@H](c2nc(=O)[nH][nH]2)C1 253417496 WRLFODOVDLQTAV-PMXLPMHFSA-N 445.545 1.517 0 50 IDAA Cc1ccnc(-c2n[nH]c([C@H](C)NC(=O)CCNC(=O)c3ccc(-c4nn[nH]n4)cc3)n2)c1 1875263719 VBHBGKBISXQGKC-ZDUSSCGKSA-N 446.475 1.353 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)C4CC5(C4)CC(F)(F)C5)cc3C2=O)C(=O)N1 2325886708 FVQQRVCEVZFZKZ-MRXNPFEDSA-N 431.439 1.889 0 50 IDAA C[C@H](NCC1(c2cccc(N)c2)CCOCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899806 YCYWOCWWDOMEBU-HNNXBMFYSA-N 432.546 1.581 0 50 IDAA O=C(C[C@H]1C(=O)NCCN1C(=S)Nc1ccccc1)Nc1ccc2c(c1)OCCO2 1079150 BXQVEPADPAZKIN-INIZCTEOSA-N 426.498 1.984 0 50 IDAA O=C(O)CCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 16551795 YIMDFCVZGAZRML-UHFFFAOYSA-N 425.326 1.598 0 50 IDAA COc1cccc(CO[C@H]2CN(C(=O)CCn3cncn3)CC(=O)N(CC(C)C)C2)c1 20997016 FVTMVMHDNFWOSO-HXUWFJFHSA-N 429.521 1.589 0 50 IDAA CNC(=O)NC(=O)[C@H](OC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)c1ccccc1 245264980 FGSJQBIFYRMZQY-FQWGINHLSA-N 430.461 1.227 0 50 IDAA NC(=O)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Br)cc2)C3)CC1 263617496 OAMGXNVQYWAIKT-HNNXBMFYSA-N 434.294 1.650 0 50 IDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(Cc1ccncc1)CC2 299755635 BELFEWDNOMBXRG-UHFFFAOYSA-N 440.544 1.953 0 50 IDAA CCOc1cccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 1857797983 HSUOOIMGONGZDQ-UHFFFAOYSA-N 431.558 1.994 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCCC[C@H]4c4cncnc4)ccc3C2=O)C(=O)N1 2325901389 CBPBUGOZNMMVTJ-OALUTQOASA-N 433.468 1.605 0 50 IDAA C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 170601395 BRSBZBBAOYKOBR-LRDDRELGSA-N 443.504 1.795 0 50 IDAA COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(O)c(I)c1 2830619 DSMPCMBIVOMULP-POHAHGRESA-N 432.239 1.570 0 50 IDAA CC(C)(C)OC(=O)NCCNC(=O)CCN1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1 230242039 XLSBOMIFFKKLSU-UXHICEINSA-N 432.565 1.603 0 50 IDAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)O[C@@H]2CCC(=O)NC2=O)c1 798611980 DLZBGMMPBADURT-KZULUSFZSA-N 446.456 1.928 0 50 IDAA O=C([C@@H](c1cccnc1)N1CCCC1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 952979913 ITAIYJVIYKJKAW-HXUWFJFHSA-N 435.594 1.484 0 50 IDAA COc1ccc2c(c1)OCCNC(=O)CN(Cc1nccn1C1CC1)CCCNC2=O 1857707879 ODLZJXXTALIKQQ-UHFFFAOYSA-N 427.505 1.357 0 50 IDAA CC(=O)N1CCC2(CCc3c2nc(-c2cccnc2)[nH]c3=N[C@H](C)Cn2cncn2)CC1 1857734569 VJZTWQXLGGSSNF-MRXNPFEDSA-N 432.532 1.879 0 50 IDAA O=C(CSCC(=O)N1CCCC[C@@H]1Cn1ccnn1)N1CCCC[C@@H]1Cn1ccnn1 2325731122 XUWMXHFWSVQMPQ-QZTJIDSGSA-N 446.581 1.065 0 50 IDAA Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F 12355112 ARIOBGGRZJITQX-UHFFFAOYSA-N 425.446 1.775 0 50 IDAA in-vivo CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)NCc1cccn1C 225409549 SRCKMQOXVIGDOG-WWMYMODYSA-N 425.533 1.657 0 50 IDAA biogenic O=C(NCc1nc(COc2ccccc2)n[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 474590426 VEGDAZANKZYKRR-HNNXBMFYSA-N 449.467 1.824 0 50 IDAA COc1ccccc1OCc1cn(-c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875356206 KFBAJJYJEOAMHT-GOSISDBHSA-N 447.451 1.616 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8435584 YMSVZNGDVRMFDC-BUDOKORBSA-N 449.488 1.729 0 50 IDAA Nc1nc(O)c2c(n1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2 8577213 ZUQBAQVRAURMCL-DOMZBBRYSA-N 443.460 1.029 0 50 IDAA investigational COC(=O)C1CCN(C[C@H](O)COc2ccc(CNCCCn3cccn3)cc2)CC1 12075192 OLVOBRROTIEUCD-NRFANRHFSA-N 430.549 1.688 0 50 IDAA O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N1CCOc2ccccc2C1 14990567 QMVUMEAMSBINHH-UHFFFAOYSA-N 446.511 1.998 0 50 IDAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccc(CO)o2)CC3)c1 15005128 NWZVUKRZSSDHGH-HNNXBMFYSA-N 425.489 1.921 0 50 IDAA Cc1ccc(CN2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)CC2)cc1 19643913 BHBCCQPVQRNIRU-FQEVSTJZSA-N 445.589 1.474 0 50 IDAA O=S(=O)(c1ccc(F)cc1F)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 72437848 VGQFILPWFZLVJY-UHFFFAOYSA-N 425.461 1.102 0 50 IDAA O=C(O)[C@@H]1CN(C(=O)C(=O)N2CCCC[C@@H]2c2nc(-c3ccccn3)cs2)CCO1 2325829570 MYRIMOVUBJBVHX-CVEARBPZSA-N 430.486 1.571 0 50 IDAA NC(=O)[C@H](NC(=O)[C@H]1CC[C@H](n2cc(CNC(=O)c3ccccc3)nn2)C1)c1ccccc1 2325851304 VXISZMYJGJKTQW-SESVDKBCSA-N 446.511 1.892 0 50 IDAA COc1ccc(OC[C@H](O)Cn2c(Nc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 637989 RTHVDHPKAUTVQZ-OAHLLOKOSA-N 437.456 1.615 0 50 IDAA CC1(C)O[C@@H]2O[C@@H]([C@@H](O)CNC(=O)c3ccccc3)[C@H](NC(=O)c3ccccc3)[C@@H]2O1 638789 UEDFTTNMYCEQLI-SHUHUVMISA-N 426.469 1.452 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 831028 KNAWMKIGAFSGGS-UHFFFAOYSA-N 426.516 1.399 0 50 IDAA O=C1NCCN(Cc2ccc(-c3ccccc3)cc2)[C@@H]1CC(=O)N1CCN(CCO)CC1 12430550 VCRANFZOSQDHQO-HSZRJFAPSA-N 436.556 1.181 0 50 IDAA O=NN(CCN(CN1C(=O)C(=O)c2ccccc21)N=O)CN1C(=O)C(=O)c2ccccc21 12436575 ATRUSZYAJHSOAE-UHFFFAOYSA-N 436.384 1.327 0 50 IDAA Cn1cc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)Cc3cccs3)CC2=O)cn1 14531734 WGDHXUQHCMGCKC-LJQANCHMSA-N 439.541 1.876 0 50 IDAA CN1CCN(c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)ncn2)CC1 72117630 NGDZREDKBJFPRP-UHFFFAOYSA-N 430.940 1.609 0 50 IDAA COc1ccc(Br)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1NS(C)(=O)=O 170596389 AUUXOZJFNJBRNP-VXGBXAGGSA-N 441.369 1.596 0 50 IDAA CC(=O)N[C@@H](CC(C)C)C(=O)N1CCOc2ccc(CN3CCN(C(C)=O)CC3)cc2C1 299788856 WNOJAAZOKUMSHX-QFIPXVFZSA-N 444.576 1.623 0 50 IDAA CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)c2ccc(F)c(S(=O)(=O)NC)c2)c1 752522051 ZPRWCHLNJUDPCR-LLVKDONJSA-N 429.495 1.133 0 50 IDAA C[C@]1(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@@H]2Cc3ccccc3O2)CCNC(=O)C1 1875343966 AJAAQDBEXTXBCC-DCKIUFBFSA-N 433.508 1.805 0 50 IDAA Cc1cc(CC(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)on1 2100533420 OIDFKVYLRKLIPT-LJQANCHMSA-N 426.517 1.944 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(Cc3csc(C)n3)CC2)cc1 12703429 FKDMRAZSHNEFHY-OAQYLSRUSA-N 441.601 1.795 0 50 IDAA O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccncc2)C1 14750759 HZRGGYXSWKIMPU-VQTJNVASSA-N 438.532 1.135 0 50 IDAA COC(=O)C1CCN(Cc2ccc(OC)cc2OC[C@H](O)CN2CCN(C)CC2)CC1 20601677 VKUHLFXXVQVIIK-HXUWFJFHSA-N 435.565 1.067 0 50 IDAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCCCn1cc(C(=O)N2CCN(C)CC2)nn1 23129560 SSQZHDBCBPJCHZ-INIZCTEOSA-N 448.955 1.601 0 50 IDAA Cn1c(O)nc2ccc(S(=O)(=O)N(Cc3ccncc3)C[C@@H]3CCCO3)cc2c1=O 952979146 UWVXWBMYPMJPHP-HNNXBMFYSA-N 430.486 1.404 0 50 IDAA CN(Cc1ccc(C(N)=O)cc1)c1cc(N(C)Cc2ccc(C(N)=O)cc2)n2ncnc2n1 1325021704 ZSEGYHWOPINRNW-UHFFFAOYSA-N 444.499 1.595 0 50 IDAA COc1cc(S(=O)(=O)N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c(OC)cc1Cl 1704337948 HVJLFYDGNZYLPY-AEFFLSMTSA-N 432.926 1.917 0 50 IDAA Cc1nn(C(C)(C)C)cc1C(=O)NCC1CN(C(=O)[C@@]2(C)Oc3ccccc3NC2=O)C1 2325827433 FYUZNORZTUBECK-QHCPKHFHSA-N 439.516 1.925 0 50 IDAA O=C(N[C@@H]1CN(C(=O)C2(Oc3ccccc3F)CC2)C[C@H]1O)C12CCC(CO)(CC1)CC2 2325839637 ZTVIQFPVBMDMGM-YUOVDFJASA-N 446.519 1.758 0 50 IDAA O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]12 14532354 QHDKMRKNCPOPFU-VQTJNVASSA-N 442.589 1.211 0 50 IDAA O=C1O[C@H](C(=O)NCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)Cc2ccccc21 170608663 CGAQVGJHYGTOIV-IBGZPJMESA-N 427.888 1.887 0 50 IDAA COc1ccc([C@@H]2Cn3nnc(CN4CCN(C(=O)c5ccncc5)CC4)c3CO2)cc1 263615997 GKFJAKUZIMGCFA-QFIPXVFZSA-N 434.500 1.911 0 50 IDAA COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3CO2)cc1 263617624 OTOGKFSURLTEBJ-LJQANCHMSA-N 437.456 1.749 0 50 IDAA CC(C)(C)OC(=O)NCc1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 1875355120 ATDUDKJLZXHCRV-MRXNPFEDSA-N 440.460 1.053 0 50 IDAA Cc1ncc(/C=C/C(=O)N2CCCC[C@H](C3CN(C(=O)c4cc(O)ncn4)C3)C2)c(O)n1 1875361567 VOXNNYFBNVROFK-JFDDCEBESA-N 438.488 1.400 0 50 IDAA Cc1cc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cc(O)n1 1940195853 RILWYKVWUBQCNA-UHFFFAOYSA-N 425.489 1.548 0 50 IDAA CN(CCCCN(C)C(=O)Cc1cn(C)nc1Cl)C(=O)Cc1cn(C)nc1Cl 2325708347 RWPOWAOBDGWULF-UHFFFAOYSA-N 429.352 1.943 0 50 IDAA O=C(N[C@]1(C(=O)O)CCS(=O)(=O)C1)[C@@H]1C[C@@]12CCc1cc(Br)ccc12 2325851691 GRDRRHVWVXHOBO-IAOVAPTHSA-N 428.304 1.411 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2ccc(F)cc2)c(OC)c1 11774786 XQDOWYYUWXGFEW-FQEVSTJZSA-N 429.492 1.892 0 50 IDAA COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)C2=O)cc1 18265565 ORRXDXJQSZTCHS-FQEVSTJZSA-N 443.525 1.553 0 50 IDAA Cc1ccn(CC(=O)N2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1 20234353 AMZLXNVDCMJTEJ-FQEVSTJZSA-N 425.533 1.729 0 50 IDAA O=C(N[C@H]1CCS(=O)(=O)c2ccccc21)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 729284317 SJXJZQUQYPXCLS-NEWSRXKRSA-N 444.509 1.793 0 50 IDAA COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CNC[C@@H]1NC(=O)CC2 1772704746 PFENFPWQAFSDMH-RXVVDRJESA-N 425.485 1.172 0 50 IDAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCN=c4[nH]ccs4)c3C2=O)C(=O)N1 2325896851 ITUIALGPSPUASR-AWEZNQCLSA-N 427.486 1.270 0 50 IDAA O=C(Cc1ccccc1)NCc1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 12190248 CAUFCHOAERNSFG-UHFFFAOYSA-N 435.528 1.566 0 50 IDAA O=C(NS(=O)(=O)c1csc(-c2ccccc2)n1)[C@H]1CCCN1C(=O)c1cnccn1 1875255036 HWQKUOOXUNNRJT-OAHLLOKOSA-N 443.510 1.710 0 50 IDAA CC1(C)CCC(O)(CNC(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325895598 DUMBGXBJFVVUQC-QGZVFWFLSA-N 427.501 1.509 0 50 IDAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(CCO)CC1)C2)c1cccs1 299785383 ZCWXBJAURKEANI-LBPRGKRZSA-N 434.543 1.339 0 50 IDAA O=C(Cc1csc(-c2sccc2Br)n1)NS(=O)(=O)c1nc[nH]n1 1875342624 ZZAKQJITCXSWCE-UHFFFAOYSA-N 434.322 1.800 0 50 IDAA O=C([C@@H]1CCc2c[nH]nc21)N1C[C@@H](CNc2cc(=O)n3ccccc3n2)C2(CCOCC2)C1 1875389626 VQMDZWAPGYGDJI-QZTJIDSGSA-N 448.527 1.815 0 50 IDAA Cc1ccccc1-n1cc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)cn1 2325828783 QXGPXCVFAOWGBJ-CQSZACIVSA-N 432.527 1.968 0 50 IDAA COc1ccccc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1 13517794 CIVVNGAMRKYXQD-UHFFFAOYSA-N 432.546 1.657 0 50 IDAA Cc1nonc1CN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 55107680 SEZJNAYXMMSVOF-INIZCTEOSA-N 425.411 1.746 0 50 IDAA CCn1cc(NC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c(C(=O)NCCc2ccccc2)n1 226393436 VGNJGQZJUASWAM-BDXSIMOUSA-N 426.473 1.692 0 50 IDAA C[C@@H]1OCC[C@]12CN(CC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)CCO2 470947570 QSWULDMBHACTEQ-LIRRHRJNSA-N 429.439 1.982 0 50 IDAA Cc1c(C(=O)N2C[C@@H]3CN(C(=O)CCCCc4cnn[nH]4)C[C@@H]3C2)sc2nccn12 1875361613 WTIIVNIFSVGJJZ-GASCZTMLSA-N 427.534 1.766 0 50 IDAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2ccnn2C)C3)cc1 14732844 ZZLDGQOTLMXVOR-UHFFFAOYSA-N 448.527 1.959 0 50 IDAA CCOC(=O)CNC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 14961315 OSCJXGSUTUROQL-SFHVURJKSA-N 431.537 1.495 0 50 IDAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCC(=O)O 253498148 DVENRNKFWMZEEL-OXBGMMKJSA-N 443.452 1.879 0 50 IDAA Cc1ccc(S[C@@H](C)C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1 498185780 MTNQTKOJSPUUBR-KRWDZBQOSA-N 426.608 1.112 0 50 IDAA Cc1ccc(CNCc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875357108 ZTUNWGLMGYDHAG-NRFANRHFSA-N 444.495 1.627 0 50 IDAA N=c1nc(C2CC2)nc(N2Cc3ccccc3C[C@H]2CNC(=O)[C@H]2CCc3c[nH]nc32)[nH]1 1875389155 DVZPVUPGPOBXPK-ROUUACIJSA-N 430.516 1.662 0 50 IDAA COc1cccc(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCCC3)c1 169763986 FHNKXDVHXHZDGG-UHFFFAOYSA-N 425.445 1.742 0 50 IDAA Cn1c(O)ncc(C(=O)N2CC[C@@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)c1=O 952892413 HEUICBSZIHTQMD-QGZVFWFLSA-N 436.350 1.277 0 50 IDAA CCN1C[C@H](C(=O)N2CCCC[C@@H]3[C@H](NC(=O)c4cccc(C(N)=O)c4)[C@@H]32)CCC1=O 2325864116 HDHPEGUILICVJL-IZBJGVDFSA-N 426.517 1.153 0 50 IDAA CN(C[C@H]1OCCc2ccccc21)C(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325895790 KAABDBUJWJHWMP-NHCUHLMSSA-N 447.491 1.834 0 50 IDAA CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc4c(c3)OCO4)C2)cc1 814396 OSMAHQXNBUFMMA-INIZCTEOSA-N 437.499 1.898 0 50 IDAA CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 1020330 FGUKIVFXUXQJMK-UHFFFAOYSA-N 434.470 1.842 0 50 IDAA COc1cccc(CN2CCc3nnc(CNC(=O)[C@@H]4CCCN(C)C4)n3CC2)c1OC 14957124 SDUXJKUQQWZWED-GOSISDBHSA-N 442.564 1.312 0 50 IDAA COc1ccc(CN(C)C(=O)[C@@H]2CCC(=O)N(CCN3CCOCC3)C2)c2cccnc12 14979612 JJLQHVZLCSWUAC-LJQANCHMSA-N 440.544 1.773 0 50 IDAA O=C(OCc1ccccc1)N1CC[C@H](S(=O)(=O)N[C@@H]2CCCN(c3ncccn3)C2)C1 240886181 INPLAIZUXHTMNA-MOPGFXCFSA-N 445.545 1.776 0 50 IDAA O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)c2c(O)nc(N3CCN(CCO)CC3)nc2N1 828760464 KIYIRLALMYEDDB-AWEZNQCLSA-N 437.422 1.789 0 50 IDAA O=C1CN(C(=O)CNc2cccnc2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857708082 ULKXXYDPCOGKHV-UHFFFAOYSA-N 445.907 1.304 0 50 IDAA Cc1ccc(NC(=O)N2C[C@@H](C(=O)O)C[C@H](c3cnn(C)c3)C2)cc1N1C(=O)CNC1=O 2325869641 WXJVNGJGMBFPJY-KBPBESRZSA-N 440.460 1.507 0 50 IDAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 2855530 FXJNXUHVOFWAGG-UHFFFAOYSA-N 432.410 1.043 0 50 IDAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H]2C(=O)OC)(c2ccccc2OC)C1=O 11814560 LUHNLVFHRSOYCR-GAJHUEQPSA-N 446.500 1.283 0 50 IDAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(Cc2cccnc2)CC3)CCN1 14743178 MRWADSIEJMBYBW-UHFFFAOYSA-N 430.512 1.457 0 50 IDAA COC(=O)CCOc1ccc(S(=O)(=O)Nc2ccc(-n3c(O)nnc3O)cc2)cc1 328596153 VEMGOVMZFLOLND-UHFFFAOYSA-N 434.430 1.421 0 50 IDAA Cn1c(O)ncc(C(=O)N2CC[C@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)c1=O 952892412 HEUICBSZIHTQMD-KRWDZBQOSA-N 436.350 1.277 0 50 IDAA C[C@H](Cn1cccn1)C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857719545 PGDBNDUCPRFBQJ-MRXNPFEDSA-N 426.521 1.358 0 50 IDAA COC(=O)c1ccc(OC[C@H](O)CN(CCO)C[C@@H](O)Cn2ccc3ccccc32)cc1 12080509 QNUHZILWONFXCK-NHCUHLMSSA-N 442.512 1.523 0 50 IDAA NC(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)CC1 12459054 HUPOOSLLFQWLPD-HSZRJFAPSA-N 448.567 1.733 0 50 IDAA O=C1NCCN(C2Cc3ccccc3C2)[C@@H]1CC(=O)N1CCC(Oc2cccnc2)CC1 12460222 QXNBLXORVLFPHJ-HSZRJFAPSA-N 434.540 1.809 0 50 IDAA CC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)CSc2nncn2C)CC1=O 14532486 JKXZDZLELIHMSX-KRWDZBQOSA-N 432.550 1.214 0 50 IDAA COC(=O)c1ccc(CNCc2ccc(OC[C@H](O)CN3CCOCC3)c(OC)c2)cc1 14956699 DBWYATMMBKZXSH-OAQYLSRUSA-N 444.528 1.844 0 50 IDAA CCN1CCN(CC(=O)N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)CC1 22914711 JBCXDUHPLPULHA-NRFANRHFSA-N 429.609 1.739 0 50 IDAA NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)N2C(=O)c2ccccc2)cc1 222011886 IRTYHZGKZKTGSX-BJLQDIEVSA-N 427.526 1.686 0 50 IDAA O=C(CN1CCC(n2cc(NS(=O)(=O)C(F)F)cn2)CC1)NCc1ccccc1 225388680 FESMJZRSNJELEJ-UHFFFAOYSA-N 427.477 1.801 0 50 IDAA Cc1cc(=O)oc2cc(OCC(=O)NCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238901769 MOMBTNLTSZMDFH-SHTZXODSSA-N 430.457 1.604 0 50 IDAA biogenic Cc1cc(CN2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CC2)c2ccccc24)n[nH]1 1875241146 PJBZZPHKIDEJFX-QYXIYQDXSA-N 448.571 1.766 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(-n4cc(COc5ccc(F)cc5)nn4)cc3C2=O)C(=O)N1 1875355287 GEUQXBWRJFMEDX-IBGZPJMESA-N 435.415 1.746 0 50 IDAA COc1ccc(C(=O)c2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)cc1 1875355332 HFVLHIHRIWOQHD-IBGZPJMESA-N 445.435 1.268 0 50 IDAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccc2c(O)nncc2c1)c1cccnn1 1875361577 VZOCRUYHXJAKPS-KRWDZBQOSA-N 448.483 1.567 0 50 IDAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2cnc(O)n(C)c2=O)CC1 2325747544 WTDKGGBWZIXGRU-MNEFBYGVSA-N 445.564 1.202 0 50 IDAA NC(=O)c1cc(S(=O)(=O)NC(=O)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)on1 2325841419 UAWPAQOIQOTJNU-UHFFFAOYSA-N 430.229 1.385 0 50 IDAA CC(=O)c1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1 2325886612 CLVJCOAIKTVJLI-IBGZPJMESA-N 434.452 1.972 0 50 IDAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)C2(C)CC2)CC3)c1 11975557 GFYURAJNGRKPSW-UHFFFAOYSA-N 439.512 1.980 0 50 IDAA O=C(Cn1nnnc1CN1CCCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1 12439012 XHGVFNZVNXEAKA-UHFFFAOYSA-N 429.500 1.059 0 50 IDAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(C[C@H](O)CO)CC2)N1CCc1ccccc1 14532998 BETPQUFOIITBLI-NRFANRHFSA-N 438.528 1.276 0 50 IDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)CCc2cccnc2)CC1=O 14749766 PTBAXCAFBXMLIY-FQEVSTJZSA-N 440.500 1.229 0 50 IDAA CC(=O)N[C@@H](C(=O)N1CCC([C@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1)C(C)C 14887835 USYMWABNHAUMQR-YKSBVNFPSA-N 442.560 1.987 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)cc1 15671300 BCZWXWOLLAXJCC-UHFFFAOYSA-N 433.534 1.141 0 50 IDAA CCOC(=O)C1=NO[C@H]2[C@H]3C[C@H]([C@@H]12)[C@@H]1C(=O)N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]31 169301384 DWNHDAZTKYKHER-FZTXUCOLSA-N 442.468 1.431 0 50 IDAA CC(C)[C@H](C(=O)N1CC[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C1)N1CCCS1(=O)=O 252480165 BXEIAYAWZFPJLY-IXDOHACOSA-N 429.583 1.904 0 50 IDAA O=C(CN1CCN(c2ncccn2)CC1)N1C[C@@H](O)[C@H](Cc2ccc3ccccc3n2)C1 1704353271 LVPXUBSRFIJGGX-DENIHFKCSA-N 432.528 1.209 0 50 IDAA O=C(NS(=O)(=O)c1csc(-c2ccccc2)n1)[C@@H]1CCCN1C(=O)c1cnccn1 1875255035 HWQKUOOXUNNRJT-HNNXBMFYSA-N 443.510 1.710 0 50 IDAA Cc1cccc(S(=O)(=O)CCCN2CCC(C(=O)N3CCC[C@@H](C(N)=O)C3)CC2)c1 1875260865 OECNWJZDXVIMRR-LJQANCHMSA-N 435.590 1.595 0 50 IDAA CC(C)(C)OC(=O)N1CCC[C@@](C)(NC(=O)c2ccc(S(=O)(=O)CC(N)=O)cc2)C1 1875315519 YESLFADZJYQEEJ-HXUWFJFHSA-N 439.534 1.465 0 50 IDAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)c1cc2nn[nH]c2cc1F)c1cc2ncccn2n1 1875361455 SPGFITXMIFVVKY-ZDUSSCGKSA-N 448.462 1.955 0 50 IDAA Cc1ccc(-c2nn(CC(=O)N(C)C)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C 2299063 TXIVFXKOWHBBJN-UHFFFAOYSA-N 428.514 1.710 0 50 IDAA O=C(NCCCN1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 13632506 UINVVYYNUXLLAN-UHFFFAOYSA-N 429.970 1.967 0 50 IDAA CN(C)CCNC(=O)c1cn(C2CCN(C(=O)Cc3ccc(F)cc3Cl)CC2)nn1 15005533 SDXUQEOAEFHGBE-UHFFFAOYSA-N 436.919 1.768 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CNCCCN3CCCC3=O)cc2OC)CC1 20542828 XSBSVPVUZHJVCR-NRFANRHFSA-N 448.608 1.175 0 50 IDAA CNC(=O)c1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@@H]3C2=O)cc1 226883267 WOBLPFFOUXIMJB-YQQAZPJKSA-N 435.461 1.524 0 50 IDAA COc1ccc(CN2C(=O)[C@@H](CCC(=O)N[C@H](CO)CCSC)N=C2O)cc1OC 252518120 AAZIOVLUOKHVBB-LSDHHAIUSA-N 439.534 1.339 0 50 IDAA COc1ccc([C@H](CC(=O)NCCC(=O)O)c2c(O)cc(C)oc2=O)c(OC)c1OC 253413089 SZTXUMDSGDTUNL-ZDUSSCGKSA-N 435.429 1.793 0 50 IDAA biogenic CCC(=O)NCc1cc(S(=O)(=O)N2CC(C)(C)O[C@]3(CCOC3)C2)ccc1OC 481485410 ZAIAZAVFNJXYAO-HXUWFJFHSA-N 426.535 1.680 0 50 IDAA O=C(c1cc(F)c(F)cc1Cl)N1C[C@@H]2CN(C(=O)C3CCOCC3)C[C@@]2(CO)C1 1772705431 LBSTZXRSRQILGK-RBZFPXEDSA-N 428.863 1.938 0 50 IDAA CCn1cc(Cl)c(C(=O)N2CCC[S@](=O)(=NC(=O)C3CCN(OC)CC3)CC2)n1 2332238635 GDLKEFTWKPTEPK-GDLZYMKVSA-N 445.973 1.670 0 50 IDAA O=C(COc1nsnc1N1CCOCC1)Nc1ccc(I)cc1 1429445 VNXUYJGAJTXNAO-UHFFFAOYSA-N 446.270 1.997 0 50 IDAA Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccccc2F)n(C)c1=O 9327451 GZGIECXNNGVLRA-UHFFFAOYSA-N 449.490 1.343 0 50 IDAA COCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCCCC1)c(=O)n2C 12232102 ODZQTHBHWMYZMM-UHFFFAOYSA-N 443.552 1.140 0 50 IDAA Cc1nc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)cs1 14535770 DDHZPALVKBSSAT-KRWDZBQOSA-N 434.562 1.544 0 50 IDAA CN1CCC(CN(CCc2ccccc2)C(=O)CCN(C)[C@@H]2CCS(=O)(=O)C2)CC1 55090437 FKSOWBOXYGIVIJ-JOCHJYFZSA-N 435.634 1.909 0 50 IDAA O=C1N[C@@H](CCC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)C(=O)Nc2ccccc21 263586594 WAPOQUUJESQJHV-QAPCUYQASA-N 432.484 1.966 0 50 IDAA biogenic COc1ccc(C)cc1-n1ccc(C(=O)NS(=O)(=O)c2ccc(C)c(C(N)=O)c2)n1 732620642 UAZQXSXADXAAJC-UHFFFAOYSA-N 428.470 1.715 0 50 IDAA COC(=O)Cn1cc(CN2CC[C@@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)nn1 952893936 ORZYSMFPIXXBQD-QGZVFWFLSA-N 437.382 1.602 0 50 IDAA CC[C@H](CO)N(Cc1cccnc1)C(=O)c1ccc(OCC(=O)N2CCOCC2)cc1 952981660 JQSWTYVDSXYGTB-HXUWFJFHSA-N 427.501 1.733 0 50 IDAA O=C(NC[C@H](c1ccccc1)c1nc[nH]n1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1468012182 VNUQCMZBMVATRN-HXUWFJFHSA-N 439.541 1.597 0 50 IDAA C[C@@H]1C(=O)N=C(CCNC(=O)[C@H]2CCCN(Cc3coc(-c4ccccc4)n3)C2)NC1=O 1875254810 VNFRRTPGXQHYEW-KRWDZBQOSA-N 437.500 1.751 0 50 IDAA O=C(N=c1nc[nH]n1-c1ncccn1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1875315956 OUOMTCIMYCUGST-UHFFFAOYSA-N 447.908 1.172 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(-n4cc(COc5ccc(F)cc5)nn4)cc3C2=O)C(=O)N1 1875355288 GEUQXBWRJFMEDX-LJQANCHMSA-N 435.415 1.746 0 50 IDAA O=C(O)[C@@H]1CN(C(=O)C(=O)N2CCCC[C@H]2c2nc(-c3ccccn3)cs2)CCO1 2325829571 MYRIMOVUBJBVHX-HOTGVXAUSA-N 430.486 1.571 0 50 IDAA COC[C@H]1CCCN(C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)C1 12458481 CGKIEFIOQXBLLY-KRWDZBQOSA-N 439.578 1.835 0 50 IDAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCNC(=O)CC3)cc2Cl)CC1 12705769 RILBMRRWIFOWIU-UHFFFAOYSA-N 429.926 1.105 0 50 IDAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C2 14731639 XZBAUUUCRZOYMZ-PBHICJAKSA-N 446.621 1.721 0 50 IDAA CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)CC1 55169015 VPKIGSZJTVSGJW-KRWDZBQOSA-N 440.903 1.470 0 50 IDAA COCCCNC(=O)NC1CCN(Cc2nnn3c2CO[C@@H](c2cccc(F)c2)C3)CC1 263615986 GJAPHELQLUNNGB-OAQYLSRUSA-N 446.527 1.989 0 50 IDAA O=C(NC[C@H](c1ccccc1)N1CCCCCC1)c1cn(CCN2CCNCC2)nn1 670461920 VPQRKSPVMDBGBW-JOCHJYFZSA-N 425.581 1.530 0 50 IDAA CCc1nnc(NS(=O)(=O)c2ccc3[nH]c(C(N)=O)c(CCCC(=O)O)c3c2)s1 1775971082 NOFQAGZWKJEARC-UHFFFAOYSA-N 437.503 1.889 0 50 IDAA N=c1nc2c(ncn2C2CN(C(=O)[C@H]3CC(c4cccc(Cl)c4F)=NO3)C2)c(N)[nH]1 1875333556 BLDHUWSGBRKAGZ-GFCCVEGCSA-N 430.831 1.190 0 50 IDAA Cc1cccc(C2(O)CN(C(=O)Nc3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)C2)c1 2325901490 IHZPOAACFCFUPB-LJQANCHMSA-N 448.479 1.491 0 50 IDAA C[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5062933 OTZQJKOBLUTZHS-INIZCTEOSA-N 427.457 1.277 0 50 IDAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(CC=C(C)C)C2)nn1 11971612 ZKOXLBBHMASGMS-PXNSSMCTSA-N 427.505 1.971 0 50 IDAA CC(C)C[C@H](CCC(=O)N1CC[C@H](C)C[C@@H]1C(N)=O)C(=O)N1CC[C@H](C)C[C@H]1C(N)=O 428621012 KJMQWYGWIXMJPO-FKSLSLAPSA-N 436.597 1.654 0 50 IDAA CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CCN([C@@H](C(=O)O)C(C)C)C1=O 478990229 LTJTTZRKFGJJJR-IXDOHACOSA-N 437.924 1.921 0 50 IDAA CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H]1CCN([C@H](C(=O)O)C(C)C)C1=O 478990230 LTJTTZRKFGJJJR-ULQDDVLXSA-N 437.924 1.921 0 50 IDAA CN(C)CC1(CNC(=O)CCCCCn2cc([C@](O)(C(=O)O)C(F)(F)F)nn2)CC1 1875353851 IKXXMYLVYRHPLX-KRWDZBQOSA-N 435.447 1.131 0 50 IDAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(=O)[nH]3)cc2)n1 2730516 REFAOWXVIKLTLG-UHFFFAOYSA-N 446.514 1.708 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)o1 19229122 KAKFQFMGQCDRGC-GOSISDBHSA-N 431.924 1.676 0 50 IDAA O=C(NCc1cnc(-c2ccccc2)s1)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 23153370 ZKOBKBXKLNILJK-SFHVURJKSA-N 428.558 1.997 0 50 IDAA COC(=O)c1cn(CCc2nc(-c3ccc(OC)c(OC)c3)no2)cc2c(=O)[nH]nc1-2 263587144 CSGOAJUSURFWFP-UHFFFAOYSA-N 425.401 1.773 0 50 IDAA COc1cccc(CN2CCC[C@@]3(CCN(c4cncc(C(N)=O)n4)C3)C2=O)c1OC 426397621 RDGDSVAWVOIMMF-QFIPXVFZSA-N 425.489 1.612 0 50 IDAA CCCCC[C@H](O)C(=O)NC[C@@H]1c2ccccc2CCN1C(=O)C[C@H]1CC(=O)NC1=O 1875359926 UDJCSEXGFZHCQV-QRQLOZEOSA-N 429.517 1.223 0 50 IDAA CN(c1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1)S(C)(=O)=O 628298 IKOGDTQKNKPQPP-UHFFFAOYSA-N 429.495 1.626 0 50 IDAA CO[C@H]1CCCN(C(=O)[C@@H]2CCCN2c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 12100393 ZWXXMIYFUKZYDE-KXBFYZLASA-N 432.546 1.948 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CNCc3n[nH]c4c3CCC4)cc2)CC1 12299657 JNCVODODFIYHNG-IBGZPJMESA-N 442.560 1.813 0 50 IDAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCCN(C)C)CN(Cc3nccn3C)C2)cn1 14531940 DCWBNEHEBDLBBQ-VQTJNVASSA-N 428.581 1.709 0 50 IDAA CC(C)N1CCN2C(=O)[C@@H](NS(=O)(=O)c3cccc4c(N(C)C)cccc34)C[C@H]2C1 1875267138 LHMCQLGFLLBZDZ-LPHOPBHVSA-N 430.574 1.878 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CC[C@@H](c5ncccn5)C4)ccc3C2=O)C(=O)N1 2325901625 OKXHLQVNBACMFC-CXAGYDPISA-N 434.456 1.259 0 50 IDAA COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)c1ccc3c(c1)OCO3)CC2 14996023 FJOLEQVXQCGYFS-UHFFFAOYSA-N 428.441 1.849 0 50 IDAA CS(=O)(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)N(c3cccc4ccccc34)C2=O)CC1 253414850 YUULPKULCUMACG-KRWDZBQOSA-N 444.513 1.149 0 50 IDAA C[C@@H]1CCN(C(=O)CN2C(=O)C(=O)N(C)C2=O)[C@H](C)[C@H]1NC(=O)c1ccsc1Cl 1875328348 MYRSZDXLSXAMMS-BREBYQMCSA-N 440.909 1.177 0 50 IDAA Cc1cc2[nH]c(=O)c(C(=O)N3CCC[C@@H](C4CCN(c5nnc(O)s5)CC4)C3)cn2n1 1875389438 OKELAOIYLUEBMV-CQSZACIVSA-N 443.533 1.657 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)[C@@H]4CCC(=O)c5ccccc54)cc3C2=O)C(=O)N1 2325886910 NLQPLJYBCLULCV-UYAOXDASSA-N 445.475 1.824 0 50 IDAA CCn1cc(S(=O)(=O)N2CCC[C@H](c3nc4c5cnn(C)c5ncn4n3)C2)c(C)n1 2803181 UQYRWBLANPJMBU-ZDUSSCGKSA-N 429.510 1.104 0 50 IDAA CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1nc(N)nc(N(C)C)n1 12413697 BXXOEQGOKQSEJI-UHFFFAOYSA-N 438.525 1.125 0 50 IDAA O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12561154 IWMLCAVOPVNHSI-IYBDPMFKSA-N 443.485 1.391 0 50 IDAA CCN(CC)C(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(C)cc2)CC1 12702000 PLKJDYSBFLKLFP-OAQYLSRUSA-N 428.577 1.793 0 50 IDAA O=C(NCCc1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2)[C@@H]1CCCO1 14987112 IMFDEGNTTOZYPF-INIZCTEOSA-N 447.923 1.556 0 50 IDAA CC1CCN(C(=O)C(=O)NC[C@@H](NC(=O)C(=O)N2CCC(C)CC2)C2CCCCC2)CC1 170597862 WMBSGOOSIFWYTC-HXUWFJFHSA-N 448.608 1.685 0 50 IDAA Cn1cnn(CC(=O)N2CC[C@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)c1=O 952891600 AMVLCSUQTLKDJH-KRWDZBQOSA-N 440.357 1.504 0 50 IDAA NS(=O)(=O)c1ccc(F)c(C(=O)N2C[C@@H](O)[C@H](Cc3ccc4ccccc4n3)C2)c1 1704312218 FQSLZOPQRJYCKQ-JLTOFOAXSA-N 429.473 1.697 0 50 IDAA COC(CNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)OC 1857526870 DXICKHYXPYGRFX-AWEZNQCLSA-N 441.440 1.386 0 50 IDAA Cc1cc(C(=O)N(C)C[C@H]2CCCN2C(=O)[C@H]2CCCN2S(C)(=O)=O)c(F)cc1N 1875362907 YGSOZARVWSFEHQ-RDTXWAMCSA-N 440.541 1.203 0 50 IDAA NC(=O)[C@H]1CCCN1C(=O)C1CCN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)CC1 2325713628 HDVXOPILLBNLSR-OAHLLOKOSA-N 431.876 1.775 0 50 IDAA O=C(N[C@@H]1[C@@H]2CCCCN(C(=O)Cc3c(O)ncnc3O)[C@H]21)c1cncc2ccsc12 2325824296 XOEXGNCEGSAJAO-JCURWCKSSA-N 439.497 1.850 0 50 IDAA CCN1C[C@H](C(=O)N2C[C@H]3C[C@H](NC(=O)c4cccc(C(N)=O)c4)C[C@H]3C2)CCC1=O 2325864008 CYLLWXHWGMJSEJ-YRXWBPOGSA-N 426.517 1.011 0 50 IDAA CN(c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O 20027067 ADQYUGCOZJSVAY-UHFFFAOYSA-N 431.514 1.769 0 50 IDAA COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(CN2CCN(CC3CC3)CC2)c1 22851462 ZIIDNXGFRAEXTF-JOCHJYFZSA-N 433.593 1.419 0 50 IDAA CCN(CC)CCCN(CC)C(=O)CCNS(=O)(=O)c1ccc(OC)c(OC)c1 225576604 KPSIDOSUPVITFG-UHFFFAOYSA-N 429.583 1.953 0 50 IDAA COc1ccc2c(c1)OCCN2C(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325895694 GTJQNGZBWZEFII-SFHVURJKSA-N 435.436 1.495 0 50 IDAA O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2F)CC1 730207 RAGZYWBXUDPABB-UHFFFAOYSA-N 433.505 1.809 0 50 IDAA O=C(C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1)NCc1cnn(Cc2ccccc2)c1 11817896 KAIXDRKBWAIPRY-XMMPIXPASA-N 443.551 1.906 0 50 IDAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(Cc1cnn(C)c1C)CC2 20212409 WCMPDDGQGWLHCH-UHFFFAOYSA-N 441.557 1.949 0 50 IDAA CCCc1nc(CN2CCO[C@H](CN(CC(=O)OC(C)(C)C)S(C)(=O)=O)C2)cs1 225403880 DQWPWTKKYYKTQE-INIZCTEOSA-N 447.623 1.900 0 50 IDAA CC(C)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 408512940 DCCUZYPKIHSHNW-NRFANRHFSA-N 444.513 1.863 0 50 IDAA O=C1CC[C@@H](N2Cc3c(cccc3-n3cc(COc4cccc(CO)c4)nn3)C2=O)C(=O)N1 1875356245 LZZZSBXANCVZPF-HXUWFJFHSA-N 447.451 1.100 0 50 IDAA COc1ccc([C@H](CC(=O)NCCn2ccnc2)c2c(O)nc3ccccn3c2=O)cc1 2049512023 LYPLTZKUKBJEDI-SFHVURJKSA-N 433.468 1.944 0 50 IDAA NC(=O)C1CCN([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 714793 RCARZGFGKPXDJZ-ZDUSSCGKSA-N 427.242 1.120 0 50 IDAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccccc2)cc1 784395 CRWUQCUKMRFJMC-UHFFFAOYSA-N 431.514 1.614 0 50 IDAA Cc1nn(Cn2ccc(-c3nc4c5cnn(C)c5ncn4n3)n2)c(C)c1Br 2802372 ZWWFGEBMECRLHC-UHFFFAOYSA-N 427.270 1.956 0 50 IDAA CN(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccc(Br)cc1 2881288 ALFQTWJTWKUPOE-UHFFFAOYSA-N 426.292 1.807 0 50 IDAA Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 15671273 YPUVFMCCPGUHNC-UHFFFAOYSA-N 445.545 1.667 0 50 IDAA Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)no1 245242247 QOSWDRZTTNOLKS-SMNRVQCRSA-N 437.452 1.890 0 50 IDAA COc1ccc(N2C(=O)[C@@H](CCC(=O)N3CCN(Cc4cccnc4)CC3)N=C2O)cc1 252482563 DJCNZATVGMFWKS-HXUWFJFHSA-N 437.500 1.844 0 50 IDAA C[C@H](O)[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 252695385 ZDZLHYCCYICKBX-SPDRLTDRSA-N 439.899 1.684 0 50 IDAA biogenic O=C(N[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1=O)[C@@H]1CCCN1C(=O)Cc1ccccc1 473722300 SFXHPUSGMKEHAE-RZUBCFFCSA-N 449.507 1.763 0 50 IDAA CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CCN([C@H](C(=O)O)C(C)C)C1=O 478990228 LTJTTZRKFGJJJR-IKGGRYGDSA-N 437.924 1.921 0 50 IDAA Cc1cn(-c2cccnc2)[nH]c1=NC(=O)c1cn([C@H]2CCS(=O)(=O)C2)nc1C(C)C 1875259051 CPLWAJQIADBACM-INIZCTEOSA-N 428.518 1.929 0 50 IDAA O=C(COc1ccccc1)Nc1cnn(CC(=O)N2CCNC(=O)[C@@H]2Cc2ccccc2)c1 20293584 HTFNWAQLBOXHMY-NRFANRHFSA-N 447.495 1.470 0 50 IDAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cccc(F)c1)c(=O)n2C 20428013 QYDGHBHEQLTJGK-UHFFFAOYSA-N 426.404 1.537 0 50 IDAA C[C@@H]1CN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)CCN1C 20599210 KRVIOXVTIXKQKF-KBMIEXCESA-N 434.540 1.874 0 50 IDAA COc1nc(C)cc(C)c1-c1noc([C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)n1 170606790 HWWGDNYUSPKCGB-ZDUSSCGKSA-N 443.485 1.925 0 50 IDAA CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C1CCN(c2ccccc2)CC1 225519296 KKFJWMKEEYBRGB-UHFFFAOYSA-N 430.574 1.594 0 50 IDAA 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]2c1ccccc1 239305851 GBYMFODZINXBOP-CQXVLEBTSA-N 442.518 1.994 0 50 IDAA O=C(Cn1nc(-c2ccccc2)ccc1=O)NCC[C@H]1NC(=O)c2ccccc2NC1=O 1775968580 UHUXXEPGKVENRT-LJQANCHMSA-N 431.452 1.167 0 50 IDAA Cc1ccoc1CN(C)S(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325899195 SKCUUCNWPYJVLN-OAHLLOKOSA-N 431.470 1.170 0 50 IDAA C[C@@H](NCC1(c2ccc(N)cc2)CCOCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2325899634 OXRIIOVUQKRYPM-OAHLLOKOSA-N 432.546 1.581 0 50 IDAA Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2C(C)C)[nH]c1=O 9427208 WABABUGVUPEUST-KRWDZBQOSA-N 437.547 1.081 0 50 IDAA Cc1cnccc1CNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 12318085 PHGXQTVVSQOZML-UHFFFAOYSA-N 432.546 1.970 0 50 IDAA Cc1nc(CN2CCN(C(=O)[C@H]3CCC(=O)N(CCc4ccccn4)C3)CC2)cs1 20599049 IAKVWJZLPUGUTJ-SFHVURJKSA-N 427.574 1.972 0 50 IDAA O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ncncc1Br 170618628 AKDSCEIPCGHQLK-UHFFFAOYSA-N 441.307 1.190 0 50 IDAA O=S(=O)(CCN1C[C@H]2CN(Cc3ccncc3Cl)C[C@@]2(CO)C1)c1ccccc1 1772808043 FWVJXJSSYCSYOS-GHTZIAJQSA-N 435.977 1.935 0 50 IDAA CCOC(=O)[C@H](N)CNS(=O)(=O)c1cc(Br)sc1Br 1875304461 LBNUGXCLGWHUQS-RXMQYKEDSA-N 436.147 1.442 0 50 IDAA CCc1ccc(C(=O)N2C[C@@H](NC(=O)CN3C(=O)NC(C)(C)C3=O)CC3(CC3)C2)s1 1875334211 DQYYGVUMOLZBOP-ZDUSSCGKSA-N 432.546 1.752 0 50 IDAA CN1CCC[C@@H](C(=O)NCCc2nnc3n2CCN(Cc2ccccc2Cl)CC3)C1 12182957 YZLVZRORFDZNKY-GOSISDBHSA-N 430.984 1.990 0 50 IDAA O=S(=O)(CC1CC1)c1ncc(CN2CCN(c3cnccn3)CC2)n1C[C@H]1CCCO1 20449857 HOPFUHOOCZJPFX-LJQANCHMSA-N 446.577 1.358 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)c(OC)c1 65362067 XTFJIBYHOXVUNI-UHFFFAOYSA-N 447.561 1.913 0 50 IDAA CN1c2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2C(=O)N2CCC[C@H]21 169765925 PIPUIHFGDJIIJO-FQEVSTJZSA-N 439.560 1.645 0 50 IDAA COc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@@H]1CCCO[C@H]1c1ccncc1 1875332839 NMSWKJSOKFNAOU-QAPCUYQASA-N 426.516 1.692 0 50 IDAA COCCCn1cc(C(=O)NC2(CN(C)C(=O)[C@H]3CCC4(CCOCC4)O3)CC2)cn1 2325829579 NCBZVHXNQCHHMD-GOSISDBHSA-N 434.537 1.369 0 50 IDAA CCc1cccc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)n1 2325895289 SVOIQZSTGRNBBA-IBGZPJMESA-N 448.479 1.408 0 50 IDAA O=C(N=[S@@]1(=O)CCCN(C(=O)CCN2CCCS2(=O)=O)CC1)[C@H]1C[C@H]2CC[C@H]1C2 2332238984 SWCRHOPHBFDCBZ-HINXHNNISA-N 445.607 1.075 0 50 IDAA CC[C@H](O)C1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(CCN(C)C)C2=O)CC1 12194809 YOVUJWKRCRWDHM-OFVILXPXSA-N 443.588 1.953 0 50 IDAA O=C(Cn1nc(-c2ccco2)ccc1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 170625318 XWXHXSDWOPRMGM-UHFFFAOYSA-N 446.460 1.176 0 50 IDAA O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 238901030 KNRNUHCLCXISSR-IIAWOOMASA-N 432.539 1.214 0 50 IDAA COc1ccc2c(c1)O[C@H](C)CN(CC(=O)N1CCC(N3CCNC(=O)CC3)CC1)C2 299774286 BOGSHACBTNWXAE-QGZVFWFLSA-N 430.549 1.091 0 50 IDAA CS(=O)(=O)c1cccc(C(=O)N2CCN([C@H]3CCc4ccccc4NC3=O)CC2)c1 483955030 ABOIIRSJJLEMIR-FQEVSTJZSA-N 427.526 1.801 0 50 IDAA Cc1nc([C@@H]2CCCN(C(=O)C(=O)Nc3ccc(CN4C(=O)CSC4=O)cc3)C2)n[nH]1 761444272 UUEAGHJCNPIVOJ-CQSZACIVSA-N 442.501 1.653 0 50 IDAA CC(C)CC(=O)N1CCCN(C(=O)Cc2cccnc2)CCCCNC(=O)[C@@H]2C[C@H]1CN2 1704322060 DRUAWIMAXOSMKW-SFTDATJTSA-N 443.592 1.358 0 50 IDAA Cc1nc(O)cc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)n1 1857690626 HSQUFIYTUNBFQO-FQEVSTJZSA-N 430.480 1.901 0 50 IDAA C[C@@H](NC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)c1cc2n(n1)CCCC2 2325896191 SPFXJZJNVOETEB-YJYMSZOUSA-N 435.484 1.471 0 50 IDAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)CCSC)CC1=O 14747010 SKKFYVZIZDNIII-SFHVURJKSA-N 438.546 1.567 0 50 IDAA COc1ccc(C(=O)NCCc2nnc(SCCN3CCOCC3)n2C)cc1OC 15002384 ZIHKWFHMLFNMTG-UHFFFAOYSA-N 435.550 1.229 0 50 IDAA O=C(c1coc(CN2CCN(c3ncccn3)CC2)n1)N1CCN(C2CCCC2)C(=O)C1 55182807 GESIQBMDLZIMKN-UHFFFAOYSA-N 439.520 1.014 0 50 IDAA CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccccc2)C1=O 95364960 ZWOWFKGCMLCWJV-SFHVURJKSA-N 429.498 1.447 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1c(C)nn(C)c1-n1cccn1 170600995 HOSIFJPTDPGSCD-UHFFFAOYSA-N 444.517 1.496 0 50 IDAA CC[C@H]1CN(c2nc(C)nc(N3CCN(CCOC)[C@@H](CC)C3)n2)CCN1CCOC 221880736 PUCPNKSCNANVMW-PMACEKPBSA-N 435.617 1.274 0 50 IDAA CC[C@]1(C(=O)NCCc2nc3ccccc3[nH]2)C[C@H]2CC[C@@H]1N2CC(=O)N1CCOCC1 1704330859 LFQDZWCPWCJSEN-YQOVMPOYSA-N 439.560 1.714 0 50 IDAA Cc1nnc2c(N3CCN(C(=O)c4nn(-c5ccccc5)cc4CCCO)CC3)nccn12 1875265153 TVPXHSLHPZZUBW-UHFFFAOYSA-N 446.515 1.506 0 50 IDAA O=C(O)c1cncc(-n2cc([C@H](C[C@@H]3CCCO3)NC(=O)c3cncc(F)c3)nn2)c1 1875325493 ZJXGKRGZXIEHMJ-IRXDYDNUSA-N 426.408 1.935 0 50 IDAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN[C@@]3(CF)CCNC3)cc2)C1 1875355650 CVEFPEHWGUMLLL-JXXFODFXSA-N 426.558 1.583 0 50 IDAA CCCNC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)CCc1cn[nH]c1)C2 2100543750 YALDTVWAKLQMGR-ZRCGQRJVSA-N 431.581 1.588 0 50 IDAA CCCc1occc1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cnn(-c2ccc(O)nn2)c1C 2325828521 JQWPZHYJAYDUSC-GJZGRUSLSA-N 436.472 1.961 0 50 IDAA Cc1ccccc1N1CCN(C(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325887027 QVKZLJWTLAIVLN-OAQYLSRUSA-N 446.507 1.718 0 50 IDAA COC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1 12292499 HVQXYFCWFOLXHH-QGZVFWFLSA-N 425.510 1.583 0 50 IDAA CCN(CC)C(=O)[C@H]1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CCOC)C1 12305242 XABOZWXQWYBXAZ-SFHVURJKSA-N 440.610 1.794 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CNCCCn3ccnc3)cc2)CC1 12447289 WBIGELONIKYOIT-NRFANRHFSA-N 430.549 1.688 0 50 IDAA Cc1ccc(CN2CCN(C(=O)C[C@@H]3C(=O)NCCN3C3CCCC3)CC2=O)cc1C 12592812 NNBFSSHKYISXBV-OAQYLSRUSA-N 426.561 1.607 0 50 IDAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccnc3Oc3ccc(Cl)cc3)CN2C1=O 14733425 WAQMVOBOHYYIFG-WGGXSYPISA-N 444.875 1.106 0 50 IDAA O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OC(F)(F)F)cc1 15935134 GUQHIHIIQNNSDV-UHFFFAOYSA-N 434.396 1.441 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC 19640729 ZSSYFWHQNKWKGI-UHFFFAOYSA-N 444.506 1.538 0 50 IDAA O=C(CN1C(=O)COc2ccccc21)N[C@H]1CCCN(Cc2ccc(F)cc2F)C1=O 470227028 TZFGNWFIUJVMNN-KRWDZBQOSA-N 429.423 1.998 0 50 IDAA CN1CCc2c(CNC(=O)Cn3cnc(Cl)c3Cl)c3c(c(O)c2C1=O)OCO3 827861453 JQVGKIRCHYGELR-UHFFFAOYSA-N 427.244 1.569 0 50 IDAA biogenic COC(=O)c1cccc(OCCNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCNC3)c1 1857704598 YWGXVZNRBOZCEW-JXALWOEJSA-N 445.560 1.449 0 50 IDAA Cn1cc(CNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCN(C(=O)C2CC2)C3)cn1 1857715962 PMOBYBJEJWLJQE-ZRCGQRJVSA-N 429.565 1.166 0 50 IDAA C[C@@H]1CCCC[C@@]1(CNC(=O)C[C@@H]1CCC(=O)NC1=O)NC(=O)COCc1cccnc1 1875360380 GZTGRSIXCWKWQX-QSAZIKIQSA-N 444.532 1.222 0 50 IDAA COc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCCC(=O)NC3CC3)cs2)cc1 1875373481 CECMJBWFAIFEFP-UHFFFAOYSA-N 438.531 1.280 0 50 IDAA Cc1ccoc1CN(C)S(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325899194 SKCUUCNWPYJVLN-HNNXBMFYSA-N 431.470 1.170 0 50 IDAA O=C(NCc1ccc(N2CCCC2=O)cc1)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1 19740436 OINMFVUWJSHLNQ-FQEVSTJZSA-N 442.560 1.391 0 50 IDAA O=C(CCc1cn[nH]c1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 19787224 YMJDFDMQLBPKAU-FQEVSTJZSA-N 425.533 1.880 0 50 IDAA CCOc1ccc(N2C(=O)C[C@@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1 100093342 VAOSPNPJPPOLCR-LJQANCHMSA-N 428.533 1.523 0 50 IDAA COCCN1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 227047099 CBFVFKZESBYWGA-YGTYGHESSA-N 434.290 1.322 0 50 IDAA Cc1ncnc(N2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)CC2)c1C 952975163 OJIOGYARWKJYAH-IBGZPJMESA-N 447.536 1.734 0 50 IDAA CS(=O)(=O)N1CCN(CCN=c2cc[nH]c(-c3ccc(Br)cc3)n2)CC1 1458134828 IWSWBRBZRCLWAB-UHFFFAOYSA-N 440.367 1.317 0 50 IDAA CN(Cc1ccccc1N(C)C)C(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325898236 XVPOWCUROAAPJL-IBGZPJMESA-N 448.479 1.426 0 50 IDAA COc1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1 14993405 UTANVYQHAYXUJC-LJQANCHMSA-N 437.566 1.600 0 50 IDAA O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCN(c3ccccc3)C(=O)C2)CCC1=O 15073417 YZVOIOZHKUKOIM-SFHVURJKSA-N 426.517 1.113 0 50 IDAA CC(=O)OC[C@@H]1O[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 39945497 XDMACMMTPGFUCZ-LUYSREMJSA-N 438.429 1.286 0 50 IDAA O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1 1875260240 LVZAEQOZYDLKLP-CQSZACIVSA-N 448.480 1.856 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4cc5c(s4)CCOC5)cc3C2=O)C(=O)N1 2325886634 CZUMSZFZKDRJNH-INIZCTEOSA-N 439.493 1.512 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)NC[C@H](O)c4ccc(Cl)cc4)cc3C2=O)C(=O)N1 2325887183 XIQDQLJZSCRUCY-MSOLQXFVSA-N 441.871 1.564 0 50 IDAA CCCCS(=O)(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 8846629 MLSJFPPDRRVQDR-UHFFFAOYSA-N 447.579 1.086 0 50 IDAA COc1cc(CNCCc2cccc(C)n2)ccc1OC[C@@H](O)CN1CCC(O)CC1 11820785 RXUTYXOITJPEMP-QFIPXVFZSA-N 429.561 1.927 0 50 IDAA COC(=O)[C@@H]1CCCCN1C(=O)COc1ccc(N2CCN(C3CCCCC3)CC2)nn1 12039439 YOFPTOGSWMQKAV-IBGZPJMESA-N 445.564 1.864 0 50 IDAA Cc1nonc1CC(=O)N1CCC[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 15075393 JWZRXCHHMXBPRO-GOSISDBHSA-N 426.521 1.683 0 50 IDAA O=C1CCCN1CCCC(=O)N1CC[C@H](N2CCN(c3ccccc3F)CC2)[C@@H](O)C1 206552044 CJVNJVREETWIAN-SFTDATJTSA-N 432.540 1.312 0 50 IDAA Cc1nn(C)c2ncc(S(=O)(=O)NC(=O)CC[C@@H]3Cc4ccccc4NC3=O)cc12 816197332 OYADJBVKBYASMI-CQSZACIVSA-N 427.486 1.673 0 50 IDAA Cc1cc(C(=O)N2[C@H]3CC[C@@H]2CNC(=O)c2ccc(C)c(c2)OCCNC(=O)C3)no1 1857709743 OVBNHYKSMOAJCP-DLBZAZTESA-N 426.473 1.593 0 50 IDAA COCCNC(=O)c1cc2cc(c1)-n1ccnc1-c1ccc(OC)c(c1)OCC(=O)NC2 1857724536 GOQNVONBJWNCSL-UHFFFAOYSA-N 436.468 1.933 0 50 IDAA CNC(=O)c1ccc(S(=O)(=O)NC(=O)COc2ccc(C)c3c2C(=O)C[C@@H]3C)cc1 2325726497 PYULEXDRRFMLKX-ZDUSSCGKSA-N 430.482 1.928 0 50 IDAA CCN1C[C@@H](C(=O)N2CCC3(CC2)C[C@@H]3NC(=O)c2cccc(C(N)=O)c2)CCC1=O 2325864386 NIFZVPSYFMERMA-ROUUACIJSA-N 426.517 1.155 0 50 IDAA O=C(O)Cc1cccc(CNC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325895899 MBWWHLUGARTTBW-GOSISDBHSA-N 435.436 1.005 0 50 IDAA CNC(=O)CN(Cc1cccc(C(=O)NC2CC2)c1)C(=O)c1c[nH]nc1-c1ccccn1 2325899409 CHJANLKICGOZEP-UHFFFAOYSA-N 432.484 1.752 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2cccc(CN3CCNC(=O)C3(C)C)c2)CC1 12112152 KPZOFJJIKSSDSF-LJQANCHMSA-N 433.549 1.022 0 50 IDAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCN(c3ccccn3)CC2)cc1 16347228 STBIXQTVCIFCRE-SFHVURJKSA-N 428.514 1.419 0 50 IDAA O=C(CC[C@H]1N=C(O)N(CCc2cccc(F)c2)C1=O)NCCc1nnc2ccccn12 252536364 IGVKTNBARIUTSU-QGZVFWFLSA-N 438.463 1.675 0 50 IDAA Cn1c(=O)c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)OC(C)(C)C)cnc2n(C)c1=O 253394727 LPIICECIGSXBPT-QGZVFWFLSA-N 438.484 1.315 0 50 IDAA O=S(=O)(c1ccc(Cl)s1)N1C[C@@H]2CN(CCCn3cccn3)C[C@@]2(CO)C1 1772808079 YNABBBNNRGQPGE-YOEHRIQHSA-N 430.983 1.603 0 50 IDAA O=C(NCc1csc(-c2ncccn2)n1)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2 1857692475 GIQQDMHUXGLZSN-RADWXHQJSA-N 442.589 1.697 0 50 IDAA CC(=O)N[C@H](C(=O)N1C[C@H](NC(=O)[C@@H]2CNC(=O)CC2(C)C)CC2(CC2)C1)C(C)(C)C 2325823842 GDLZWBYNAZWFCM-SOLBZPMBSA-N 434.581 1.197 0 50 IDAA 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O=C(Cn1c(=O)oc2cc(S(=O)(=O)CCO)ccc21)Nc1cccc2c1N=S=N2 253432799 OJJGJLPHCUWXLZ-UHFFFAOYSA-N 434.455 1.726 0 50 IDAA Cn1cc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2(C)C)c(=O)n(C)c1=O 490531565 OOHWVZQUVSJSSL-UHFFFAOYSA-N 426.926 1.027 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1 952894642 SRVREMJRXQPFFV-CQSZACIVSA-N 429.384 1.155 0 50 IDAA COCCN(C)S(=O)(=O)[C@H]1CCCN(C(=O)c2cc(=O)c3cc(F)ccc3o2)C1 2325744281 ADXGFFHWIKWAIC-AWEZNQCLSA-N 426.466 1.445 0 50 IDAA CS(=O)(=O)C1(C(=O)N2CCC[S@](=O)(=NC(=O)c3cccc4ccncc34)CC2)CC1 2332238209 GBDDCTRRQKJLHX-SSEXGKCCSA-N 449.554 1.653 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nc2ccccc2s1 9156849 DFIQFXYWUFPXGX-UHFFFAOYSA-N 444.542 1.662 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2ccccc2F)c(OC)c1 12373151 ILDBNEOIAQCNSD-HXUWFJFHSA-N 429.492 1.892 0 50 IDAA COCCn1c(CN2CCC[C@H](CN3CCCC3=O)C2)cnc1S(=O)(=O)CC1CC1 15074150 XVOAQOJZBVNQRB-SFHVURJKSA-N 438.594 1.548 0 50 IDAA 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RMYCESKBFYVHSA-UHFFFAOYSA-N 442.584 1.753 0 50 IDAA COc1ccc(OC)c(NC(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)c1 21795288 VYERCAXMBUJCAM-UHFFFAOYSA-N 442.520 1.993 0 50 IDAA COc1ccc2c(c1)[C@@H](NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)CC(C)(C)O2 67602152 XPTOIGYSWCAXJZ-KRWDZBQOSA-N 425.551 1.932 0 50 IDAA COC(=O)CCOc1ccc(S(=O)(=O)Nc2c(C(=O)OC)c[nH]c2C(=O)OC)cc1 170617693 FHFBGXTXQMUSBO-UHFFFAOYSA-N 440.430 1.331 0 50 IDAA CN(C)[C@@H](CNC(=O)[C@@H]1CC(=O)C[C@H]1C(=O)NC[C@H](c1ccco1)N(C)C)c1ccco1 239672615 BUESQAGEPDYOBN-MKXGPGLRSA-N 444.532 1.606 0 50 IDAA Cc1c(C(=O)Nc2cccc(C(=O)N3CCC[C@@H](CO)C3)c2)cnn1-c1ccc(O)nn1 1323521647 KZTCLJRINPUWDT-OAHLLOKOSA-N 436.472 1.773 0 50 IDAA COc1ccc(C(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)cn1 1857698810 JFHSFXXKXQIEDI-UHFFFAOYSA-N 446.891 1.515 0 50 IDAA Cc1cnn([C@H](C)C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c1 1857714499 BOMAGJGKERZZPC-MRXNPFEDSA-N 426.521 1.591 0 50 IDAA Cn1cc(NC(=O)CN2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)cn1 1875239836 DDKQAQZAZUQKSH-LJQANCHMSA-N 440.548 1.251 0 50 IDAA C=CC(=O)NCc1cn(-c2cccc(CNC(=O)[C@H]3Cc4ccccc4C(=O)O3)c2)nn1 1875383145 IQEYUCZJTMODGA-HXUWFJFHSA-N 431.452 1.467 0 50 IDAA CC(C)(C)c1nnc2ccc(=NCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)[nH]n12 2325897742 GPRVNJFBZBBKNU-MRXNPFEDSA-N 447.499 1.217 0 50 IDAA CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 802945 XRXBULBFZIXDEG-UHFFFAOYSA-N 426.516 1.907 0 50 IDAA O=C1CN(Cc2cccc(OC[C@H](O)CN3CCC(O)CC3)c2)CCN1c1ccccc1 12192010 QDPSTVRWBHNLJT-HSZRJFAPSA-N 439.556 1.732 0 50 IDAA CCOC(=O)CN(C)C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 15064384 MQFANJWWDKJKPD-UHFFFAOYSA-N 432.926 1.778 0 50 IDAA CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2Cl)CC1 55100327 WVPORVDMSJQSKF-KRWDZBQOSA-N 440.903 1.470 0 50 IDAA NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccn1 170600633 WDHVEFKVISAPJS-UHFFFAOYSA-N 444.922 1.419 0 50 IDAA CCCN(CCC)C(=O)c1cccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 484914193 DHHDAXOHZGQOBG-HXUWFJFHSA-N 435.590 1.894 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2noc(C3CC3)n2)C1 1857691604 RWXKWILNGDVWQC-SELNLUPBSA-N 431.581 1.819 0 50 IDAA CC(C)c1cc([C@@H]2CCCN(C(=O)C(=O)N3CC[C@@](C(N)=O)(c4ccccc4)C3)C2)n[nH]1 1875317574 DJTZLIHRVDFYMI-OSPHWJPCSA-N 437.544 1.895 0 50 IDAA CO[C@H](c1nc(-c2nnn(-c3cccc(C)c3)c2C)n(CCS(N)(=O)=O)n1)C1CC1 1875341157 IRAOXQDRNITDIW-KRWDZBQOSA-N 431.522 1.529 0 50 IDAA O=C(CN1Cc2ccccc2C1=O)NCCCCCNC(=O)CN1Cc2ccccc2C1=O 2325749585 IERFVHFCTZWTRZ-UHFFFAOYSA-N 448.523 1.701 0 50 IDAA COC(=O)[C@@H]1CCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCn2ccnc2)C1=O 14986385 DEXWEYMJOVMSQT-MBSDFSHPSA-N 438.484 1.134 0 50 IDAA COc1ncccc1C(=O)N1CCc2nnc([C@H](NC(=O)[C@@H]3CCOC3)C(C)C)n2CC1 14986815 FIODKAYXKYATGW-CRAIPNDOSA-N 442.520 1.230 0 50 IDAA C[C@@H](c1ccc2c(c1)OCCO2)N(C)C(=O)CCCn1nnnc1CN1CCOCC1 15061696 CKWVTHGNIUQLJS-INIZCTEOSA-N 430.509 1.276 0 50 IDAA CCCCN(C(=O)COC(=O)c1cnc2n1CCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O 170616621 CSSUMYZEESGYEG-UHFFFAOYSA-N 446.508 1.052 0 50 IDAA CC[C@H](CS(=O)(=O)c1ccccc1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 752441118 BOQNRTTYKKZHEI-BFYDXBDKSA-N 426.535 1.725 0 50 IDAA NC(=O)[C@H]1CCCN(CCCNCc2cccc(OCCCCN3CCOCC3)c2)C1 952869829 MHIHARLYLVKSDB-QFIPXVFZSA-N 432.609 1.855 0 50 IDAA Cc1nc2cc(O)nn2c(C)c1CNC(=O)[C@H]1c2cncnc2CN1C(=O)OC(C)(C)C 1875357538 KYQIDCONTPPUIP-GOSISDBHSA-N 439.476 1.950 0 50 IDAA O=C1CCCC[C@@H](CC(=O)N[C@@H]2COC3(C2)CN(C(=O)c2cccc4sncc24)C3)N1 2325823535 WDEZYOOZHMSDFB-GJZGRUSLSA-N 442.541 1.845 0 50 IDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)Nc4ccsc4)cc3C2=O)C(=O)N1 2325895661 GFVCOOHHVCRWHW-INIZCTEOSA-N 440.481 1.904 0 50 IDAA Cn1c(=O)c2c(nc(N3CCCCC3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O 626089 GHFDZKIMPKUUQG-OAHLLOKOSA-N 447.923 1.517 0 50 IDAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CCOC)C1 12305239 XABOZWXQWYBXAZ-GOSISDBHSA-N 440.610 1.794 0 50 IDAA COc1ccc(CN(C)CCc2ccccn2)cc1OC[C@@H](O)CN1CCN(C)CC1 20776439 BERYRQSPPGXEHE-QFIPXVFZSA-N 428.577 1.752 0 50 IDAA C[C@@H](C(=O)NC1CCCCC1)S(=O)(=O)c1nnc(N2CCOCC2)n1-c1ccccc1 225684698 VFLGAMVXQVCFFH-INIZCTEOSA-N 447.561 1.715 0 50 IDAA COc1cc(NC(=O)C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@@H]2CO)cc(OC)c1 441159298 ZAPCYZBNNUQKLY-UTKZUKDTSA-N 427.501 1.642 0 50 IDAA COc1cccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1 1148126 QUUKCTIKJUTNQA-UHFFFAOYSA-N 441.531 1.496 0 50 IDAA Cc1cc(C(=O)N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n(C)n1 20600800 FHZMNAAYXZLYJT-LJQANCHMSA-N 425.533 1.880 0 50 IDAA COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 20614123 SRMFEMMKWMZMRU-GOSISDBHSA-N 427.457 1.552 0 50 IDAA Cc1cc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nc(N2CCOCC2)n1 35477285 NSPUWBVRNMAQPS-UHFFFAOYSA-N 439.488 1.411 0 50 IDAA CC(=O)N[C@@H]1[C@H](Sc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245130840 VADVOLSTRCVERX-RMMWZPCPSA-N 439.486 1.435 0 50 IDAA COc1ccc(CCN2C(=O)[C@H](CC(=O)N[C@@H](CO)c3ccccc3)N=C2O)cc1OC 252539855 ONNSVJFGHIGOAP-ROUUACIJSA-N 441.484 1.611 0 50 IDAA O=S(=O)(Cc1ccon1)N1CCN(C[C@H](O)COc2cccc(C(F)(F)F)c2)CC1 464742166 VSHJOMDHMLDIBI-INIZCTEOSA-N 449.451 1.581 0 50 IDAA Cc1cc(Cl)ccc1C1=CCN(C(=O)C(=O)NC[C@]2(C)CCS(=O)(=O)N2C)CC1 1875332794 KQCNQVRHDCAALL-FQEVSTJZSA-N 439.965 1.804 0 50 IDAA CCCN1CCC[C@@H](C(=O)N2CCCCC[C@@H](NC(=O)c3cncc(C(N)=O)c3)C2)C1 2325864558 SLGSGCGEKFPXLU-YLJYHZDGSA-N 429.565 1.804 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)N[C@H]4CCc5ccccc54)cc3C2=O)C(=O)N1 2325887242 ZDWBATIUZBRRBR-PMACEKPBSA-N 432.480 1.934 0 50 IDAA CCN(CC)C(=O)CO[C@H]1CN(Cc2cc[nH]n2)CC(=O)N(Cc2ccc(OC)cc2)C1 14747658 XAFZAEKPUZTEPV-NRFANRHFSA-N 443.548 1.516 0 50 IDAA Cc1ccc(C(=O)N2CCC(C(=O)N3CCC[C@@H](c4nnc(CO)n4C)C3)CC2)cc1 952982579 PLIMGPQSYVGKPU-LJQANCHMSA-N 425.533 1.874 0 50 IDAA O=C([C@H]1CCc2c[nH]nc21)N1C[C@@H](CNc2cc(=O)n3ccccc3n2)C2(CCOCC2)C1 1875389625 VQMDZWAPGYGDJI-MSOLQXFVSA-N 448.527 1.815 0 50 IDAA O=C1C[C@@H]2CCCCN2CCCN(C(=O)Cn2nnc(-c3ccccc3)n2)CCCCN1 2100533229 GVWLWZMOBMWXQA-FQEVSTJZSA-N 439.564 1.713 0 50 IDAA 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CCN1C(=O)C[C@@](CC(=O)N2CCNC(=O)CC2)(c2cccc(C(F)(F)F)c2)C1=O 11881025 SKBOBTTVRSTVGC-IBGZPJMESA-N 425.407 1.461 0 50 IDAA CCOC(=O)c1cc(F)c(OC)c(S(=O)(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1 170610574 NSBMYBZBLHFLNE-UHFFFAOYSA-N 443.453 1.459 0 50 IDAA Cn1ncnc1COc1ccc(S(=O)(=O)NC[C@H](O)COc2ccc(F)cc2)cc1 443197223 KZAQGGFZAZHWLT-HNNXBMFYSA-N 436.465 1.251 0 50 IDAA C=CC(=O)N1CCC[C@H](C(=O)N2CCn3nc(C)c(I)c3C2)C1 1875303011 REHNGFNYZUSRLW-LBPRGKRZSA-N 428.274 1.563 0 50 IDAA Cc1c(S(N)(=O)=O)c(CNC(=O)Nc2nc3c(s2)C[C@@H](C(C)C)CC3)nn1C 1875338563 BXKJFOYKDMXODZ-NSHDSACASA-N 426.568 1.915 0 50 IDAA N=c1[nH]c2nc(COC(=O)CCNC(=O)Nc3ccc(Br)cc3)nc-2c(N)[nH]1 1875352762 DAMOQGKUQNXWKF-UHFFFAOYSA-N 449.269 1.317 0 50 IDAA N[C@]1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325895507 BWXOUQKMCGNMNM-YADARESESA-N 432.480 1.148 0 50 IDAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCCCN1CCOCC1)CC2 14746095 BLWIDKODUDGNRK-FQEVSTJZSA-N 425.577 1.862 0 50 IDAA COc1ccc(CN(C)CCC2CCOCC2)cc1OC[C@@H](O)CN1CCN(C)CC1 19229510 URYPYYXIOGGEMR-QFIPXVFZSA-N 435.609 1.931 0 50 IDAA Cc1cccc(S(=O)(=O)CCCN2C(=O)N[C@@](C)(c3cccc(C(N)=O)c3)C2=O)c1 463427611 CAFGXUZYHACKRU-NRFANRHFSA-N 429.498 1.725 0 50 IDAA CS(=O)(=O)c1cccc(C(=O)N2CCN([C@@H]3CCc4ccccc4NC3=O)CC2)c1 483955035 ABOIIRSJJLEMIR-HXUWFJFHSA-N 427.526 1.801 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952892237 FYDXXPVAXZXJLG-AWEZNQCLSA-N 429.384 1.155 0 50 IDAA Cn1ccnc1CNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)C1CC1)C2 1857667655 JFLAHHXLUDVBTK-DNVFCKCGSA-N 429.565 1.166 0 50 IDAA COc1ccc(C[C@@](C)(NC(C)=O)C(=O)NC23CC(N4CCCCC4=O)(C2)C3)cc1OC 2325829946 WVBKKTCQWBXZIK-ZKMFCFPVSA-N 443.544 1.945 0 50 IDAA Cc1cc(OCCCCOc2ccc(S(N)(=O)=O)c(C)c2)ccc1S(N)(=O)=O 2953451 OZSGHVHNVXKTIZ-UHFFFAOYSA-N 428.532 1.836 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)N=C(O)N(C3CCCC3)C2=O)cc1 3613001 JGTIFUXZSKORNG-INIZCTEOSA-N 448.423 1.881 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CNCc3cn(C)nc3C)cc2)CC1 12752432 DNNUGPDPGWMPKP-OAQYLSRUSA-N 430.549 1.643 0 50 IDAA Cn1cc(CN2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 14537956 ZSFACKUBOLRVGW-FCHUYYIVSA-N 429.524 1.841 0 50 IDAA COc1cc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)cc(OC)c1 19743494 LWSHTGDIBAQWSC-IBGZPJMESA-N 429.521 1.191 0 50 IDAA COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OC[C@@H](O)CN1CCC(O)CC1 20452102 UDRSURAUOZZNHH-FQEVSTJZSA-N 444.528 1.910 0 50 IDAA CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)CC1 55169009 VPKIGSZJTVSGJW-QGZVFWFLSA-N 440.903 1.470 0 50 IDAA C[C@@]12CC[C@H]3c4ccc(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O 253614957 MUOHJTRCBBDUOW-OHMXZMAWSA-N 448.512 1.175 0 50 IDAA C[C@H]1CN(C(=O)Nc2ccc3c(c2)S(=O)(=O)CC3)CCN1c1nccn2cnnc12 434134494 XMZLCNUJEMDHMH-ZDUSSCGKSA-N 427.490 1.197 0 50 IDAA Cc1nn(C)c2ncc(S(=O)(=O)NC(=O)CC[C@H]3Cc4ccccc4NC3=O)cc12 816197331 OYADJBVKBYASMI-AWEZNQCLSA-N 427.486 1.673 0 50 IDAA O=C1N[C@H]2CN(CCCO)C[C@@H]2OCc2cn(nn2)CCCOc2cc1ccc2Cl 952864999 KRHJIQMTOAMEGG-HKUYNNGSSA-N 435.912 1.096 0 50 IDAA COc1ccn2ncc(C(=O)N(C)CCN(C)C(=O)c3cnn4ccc(OC)cc34)c2c1 2325717508 UTSCVJKDEMEAJK-UHFFFAOYSA-N 436.472 1.843 0 50 IDAA COc1cc(OC)c(C[C@H](C)NC(=O)[C@@H]2Nc3cc(C)ccc3S(=O)(=O)N2)c(OC)c1 2325877596 VNMBFJRXOHUHOU-RNODOKPDSA-N 449.529 1.798 0 50 IDAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1OC)c(=O)n2C 12427950 ZVQJPUNRHSJFOF-UHFFFAOYSA-N 438.440 1.407 0 50 IDAA NC(=O)CSc1nnc(CSCc2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1 20522901 CVCRIJMPNLCVBU-UHFFFAOYSA-N 449.583 1.926 0 50 IDAA C[C@H]1CN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)CCN1C 23129571 DLOLNVACXGYWQT-BXKMTCNYSA-N 438.503 1.970 0 50 IDAA CSCC(=O)N1C[C@H]2CN(C(=O)COc3ccc(Cl)cc3)C[C@]2(CN(C)C)C1 1772712716 ZMWIRVUPESCKOO-FOIQADDNSA-N 425.982 1.930 0 50 IDAA NC(=O)Cc1occc1C(=O)N[C@H]1CCC[C@H]2CC[C@H]1N2C(=O)c1n[nH]c2c1CCC2 2325798010 GPYWYSAOSKUUGS-AFAVFJNCSA-N 425.489 1.475 0 50 IDAA CC(=O)N1CCN(C(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)CC1 12003570 MOJXGVIZOBQZHK-UHFFFAOYSA-N 427.910 1.347 0 50 IDAA COCc1cc(CN2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)ccc1OC 14541512 NJVPBBBJQMQPEL-LEWJYISDSA-N 439.512 1.301 0 50 IDAA CCOC(=O)C1CCN(CC(=O)Nc2cc(S(N)(=O)=O)ccc2N(CC)CC)CC1 170133598 WGIPTAHBNUFIEJ-UHFFFAOYSA-N 440.566 1.394 0 50 IDAA COC(=O)C[C@H](c1ccc(OCC(=O)O)c(OC)c1)c1c(O)n2ccccc2nc1=O 205944050 VUYHSLGLGOWISW-CYBMUJFWSA-N 428.397 1.567 0 50 IDAA Cn1cc([C@H]2C[S@](=O)CCN2Cc2nnnn2-c2ccc(C(F)(F)F)cc2)cn1 252572624 ZNMCIFBINBVLON-MHTXLSKPSA-N 425.440 1.720 0 50 IDAA COC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 254715690 UMPBOSVMJAMGIS-SFHVURJKSA-N 438.461 1.788 0 50 IDAA Cc1ccc(C(=O)N2CCC(C(=O)N3CCC(c4nnc(CO)n4C)CC3)CC2)cc1 952975786 UCGPGAFVJBSHBU-UHFFFAOYSA-N 425.533 1.874 0 50 IDAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NCc3cc(=O)n(C)c(=O)n3C)c2o1 1772491334 LCSGBZVQVFJYHV-UHFFFAOYSA-N 435.436 1.618 0 50 IDAA O=C([C@H](NS(=O)(=O)c1ccccc1)c1ccccc1)N1CC[C@H](N2CCOC2=O)C1 1875327026 VYNITOFYOBUXHS-PKOBYXMFSA-N 429.498 1.759 0 50 IDAA O=C1CC[C@H](N2C(=O)c3ccc(C(=O)N4CCCC[C@@H]4c4cn[nH]c4)cc3C2=O)C(=O)N1 2325898093 SANXBJXEWVHFRU-SJORKVTESA-N 435.440 1.178 0 50 IDAA COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCNC[C@@H]1NC2=O 2356162173 AJORZRMDUYGGLH-ZWKOTPCHSA-N 429.448 1.382 0 50 IDAA Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2CCSc2ncccn2)n(C)c1=O 808486 OFGFVOQJPVOMPE-UHFFFAOYSA-N 449.540 1.579 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2C[C@H](O)COc1ccc(Cl)cc1 828753 LPKAXRDCCFUYHQ-HNNXBMFYSA-N 447.923 1.897 0 50 IDAA biogenic CCOC(=O)[C@H](C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1 8589400 QUAYQPICUJQWNS-ZDUSSCGKSA-N 435.531 1.689 0 50 IDAA CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCC(C(N)=O)CC2)cc1 12381742 WZDSCFGZVDLYGF-MSOLQXFVSA-N 442.603 1.121 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4ccccc4Cl)CN3C2=O)cc1 14533038 GOGHRGLBUIALBX-JVPBZIDWSA-N 427.888 1.789 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1ccoc1C)CC2 14733382 CNLTYNLELWBMPW-QGZVFWFLSA-N 443.548 1.844 0 50 IDAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)[C@@H]1CCCN1C(C)=O)CC2 14993878 LZHATHDPTRJXCW-SFHVURJKSA-N 445.516 1.352 0 50 IDAA COC(=O)[C@@H](CS(=O)(=O)NC[C@H](c1ccc(C)o1)N1CCOCC1)c1ccccc1 170603699 SOHXCDIRPFKHMN-RBUKOAKNSA-N 436.530 1.838 0 50 IDAA O=C(c1cccc(NN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)N1CCN(c2ncccn2)CC1 170607820 IEDKJUKWGDVKJD-OALUTQOASA-N 432.484 1.717 0 50 IDAA COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3n2)CC1 225800213 XJNTYGJHMZDTNC-INIZCTEOSA-N 429.864 1.577 0 50 IDAA CCOC(=O)C1=NN(CCC(C)=O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 226972905 XSIBGWBWCQDLDE-ZFWWWQNUSA-N 436.262 1.521 0 50 IDAA CNS(=O)(=O)N1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2C(C)C)CC1 408516149 UMVRJCNMZQXJCS-UHFFFAOYSA-N 425.942 1.871 0 50 IDAA NC(=O)[C@H](CNS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1)Cc1ccc(F)cc1 735497815 DQRFCMZCGABFNV-KRWDZBQOSA-N 449.504 1.410 0 50 IDAA CCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)Nc2cc4nc(O)[nH]c4cc2N2CCCC2)[C@@H]3C1=O 1506425601 QADINVKPCHWAQP-XWQURZDVSA-N 437.500 1.999 0 50 IDAA COc1cc(CNCCCN2CCOCC2)ccc1OC[C@H](O)CN1CCSCC1 12072395 ZENJBUOZTCVSTD-HXUWFJFHSA-N 439.622 1.296 0 50 IDAA O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CCN(Cc1ccc(CO)o1)CC2 20599353 XEMXMHYSBRHACG-UHFFFAOYSA-N 427.480 1.462 0 50 IDAA CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O 229891744 OUTMWUYZKMKNAI-GBXCKJPGSA-N 448.479 1.357 0 50 IDAA COc1cc(C=c2sc3nc(=O)c(C)nn3c2=O)cc(Br)c1OC(C)=O 254845688 YOXDZOIXMFYWRJ-UHFFFAOYSA-N 438.259 1.064 0 50 IDAA C[C@H]1CCN(C(=O)c2ccc3nonc3c2)C[C@H]1CNC(=O)c1cn2cc[nH]c(=O)c2n1 1875359855 RKDBOFBKUWXOOJ-GXTWGEPZSA-N 435.444 1.087 0 50 IDAA C[C@@H](NS(=O)(=O)c1cncc(Br)c1Cl)[C@@H](CCC(=O)O)C(=O)O 2325870183 MDKGPUTUUVSFBM-RNFRBKRXSA-N 429.676 1.730 0 50 IDAA COc1ccc2c(c1)CN(C(=O)c1ccc3c(c1)CN([C@H]1CCC(=O)NC1=O)C3=O)CCO2 2325896076 QLGAVNZDRLTYHB-IBGZPJMESA-N 449.463 1.491 0 50 IDAA O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)N1CCSCC1 44891836 OHSJYCYIBDXJMJ-UHFFFAOYSA-N 433.965 1.799 0 50 IDAA Cn1c(CNC(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)nc2ccc(F)cc21 170595060 NSMQHQPPEFAIOO-UHFFFAOYSA-N 437.522 1.708 0 50 IDAA COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2cc3ccc(OC)cc3n(C)c2=O)c1O 253623646 CYKCKLIQBBSMDT-GFCCVEGCSA-N 427.413 1.147 0 50 IDAA biogenic COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1 735493920 QKKLGYYWFNJPBE-IBGZPJMESA-N 432.498 1.711 0 50 IDAA COc1cc2cc(OC)c1OCCCn1cc(nn1)CCC(=O)N[C@H]1CCCN(C1)C2=O 1704322885 RGXBOMMMVLJGFP-INIZCTEOSA-N 443.504 1.431 0 50 IDAA CCn1nccc1C(=O)N1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 1857677905 DTRQTBCDXWENKQ-IBGZPJMESA-N 430.480 1.953 0 50 IDAA O=C(O)c1n[nH]cc1CN1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NC2CC2)C1 1875243751 VSYXUFAVWQNUSP-RADWXHQJSA-N 431.537 1.080 0 50 IDAA C=CC(=O)NCc1ccc(C(=O)N2CC[C@H]3[C@@H](C2)NC(=O)CN3C(=O)OC(C)(C)C)cc1 1875369402 LXWHBWAYPUEMTI-MSOLQXFVSA-N 442.516 1.439 0 50 IDAA CCc1nnsc1C(=O)N=[S@]1(=O)CCCN(C(=O)[C@H](C)OC[C@H]2CCCO2)CC1 2332238921 PQVFKNCVXLFBNB-ODNVZBEZSA-N 444.579 1.525 0 50 IDAA CN=c1ccnc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCC3CC3)C2)[nH]1 2356148921 ZZPYTMLIMFUEPO-SELNLUPBSA-N 428.581 1.164 0 50 IDAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1 8590585 PPDLSOLHEPLHKK-UHFFFAOYSA-N 449.485 1.511 0 50 IDAA CN(C[C@@H]1COCCO1)C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 12479564 OVCFBFYKHQBYSL-MRXNPFEDSA-N 446.953 1.630 0 50 IDAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(C[C@@H](O)CO)CC2)N1CCc1ccccc1 14532999 BETPQUFOIITBLI-OAQYLSRUSA-N 438.528 1.276 0 50 IDAA NS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H]2[C@@H]3Cc4c(Br)cccc4[C@@H]32)c1 1309742315 NAPULBBUXFXXMZ-VNQPRFMTSA-N 443.344 1.713 0 50 IDAA O=C(O)CC[C@H]1CCCN(C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325895587 DPHGPVIOZCAOFA-DYVFJYSZSA-N 427.457 1.165 0 50 IDAA COc1ccc(S(=O)(=O)NCCCCNS(=O)(=O)c2ccc(OC)cc2)cc1 2748688 WWJHVQIYHQVZCX-UHFFFAOYSA-N 428.532 1.741 0 50 IDAA CC(=O)Nc1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 12245152 BBDFBXROTHDQLV-IBGZPJMESA-N 434.566 1.541 0 50 IDAA CN1CCN(C(=O)c2cn(CCCNC(=O)C3(c4ccc(Cl)cc4)CCC3)nn2)CC1 14951144 ZFOLPBSDSMUAGF-UHFFFAOYSA-N 444.967 1.947 0 50 IDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1cccs1)CC2 19835653 WMRNLOQZRRVJAV-UHFFFAOYSA-N 445.541 1.756 0 50 IDAA O=S1(=O)CC[C@@]2(C[C@@H](NS(=O)(=O)c3cccc(OC(F)(F)F)c3)CCO2)C1 170591835 CNNARPRLDNEHHS-SMDDNHRTSA-N 429.438 1.600 0 50 IDAA Cc1cc(NC(=O)C2CCN(C(=O)CN3C(=O)N[C@]4(C[C@@H](C)C[C@@H](C)C4)C3=O)CC2)no1 252476930 DZIHSNZLTUTLRI-HSAQVAQVSA-N 445.520 1.907 0 50 IDAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCC[C@H]3CO)c2n1C 299792257 FDSHFZSQWBEGRC-HNNXBMFYSA-N 437.566 1.587 0 50 IDAA O=C1NC(=O)C2(CCC(C(=O)N3CCNC(=O)[C@H]3c3ccc(Br)cc3)CC2)N1 478571117 HCKWZQAXQFBSJV-GBRVTDDUSA-N 449.305 1.217 0 50 IDAA Cn1cncc1C(=O)NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccc2oc(=N)[nH]c2c1 1875360557 IJWVNPPCHSKAFG-OAHLLOKOSA-N 438.488 1.415 0 50 IDAA C[C@@H](C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1)N1C(=O)c2ccccc2C1=O 2694806 FXWXEKHQQGXDTJ-VIFPVBQESA-N 430.467 1.567 0 50 IDAA O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC[C@H]2CCCO2)o1 9673895 BTYZDLMPIYMJEP-CQSZACIVSA-N 440.909 1.806 0 50 IDAA O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)c3cc(F)cc(F)c3)C[C@H]12 14539015 NYJQGWIMNDMKDY-VQTJNVASSA-N 438.434 1.840 0 50 IDAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)Cc1cccs1)CC2 14542255 PQZBNEWWUOMHTG-UHFFFAOYSA-N 430.530 1.775 0 50 IDAA O=C(NCc1csc(Cc2ccccc2)n1)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 14966498 DLBUYINRJOPOAO-IBGZPJMESA-N 442.585 1.921 0 50 IDAA Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)c1 33318415 JJLBWALYZIIUQC-UHFFFAOYSA-N 431.562 1.749 0 50 IDAA Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 252694694 OJLSSLQLXZDJDV-XISCYFFVSA-N 433.508 1.647 0 50 IDAA biogenic CC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N1CC(Oc2ccc(Br)cc2)C1 1875348082 WKXCYPUSBJZEKY-HNNXBMFYSA-N 426.311 1.445 0 50 IDAA C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 2325884149 RGZAKAOBEFMKJS-UHFFFAOYSA-N 431.967 1.659 0 50 IDAA O=C1CC[C@H](N2Cc3c(C(=O)NCc4cccc(C(F)(F)F)n4)cccc3C2=O)C(=O)N1 2325895486 BKSMUXQNEHEOIN-HNNXBMFYSA-N 446.385 1.791 0 50 IDAA Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1 2885278 IAVYYLJDNHFNJY-HXUWFJFHSA-N 444.369 1.974 0 50 IDAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H](C)N2CCOCC2)CCO3)CC1 20256409 GUWAKQHUVYTARY-SFHVURJKSA-N 445.560 1.513 0 50 IDAA COc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2nc(C)c(Cl)c2C)no1 20294519 WKVGMQWZVKPZLS-UHFFFAOYSA-N 432.868 1.753 0 50 IDAA O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 100099754 FZZILDYXOJRUMI-HDICACEKSA-N 425.485 1.401 0 50 IDAA COC(=O)c1c[nH]c(C(=O)OC)c1NS(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1 170610498 MFPOEZIRMWIZKH-UHFFFAOYSA-N 438.414 1.436 0 50 IDAA CCc1ccccc1N1C[C@H](C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)CC1=O 251995570 KPUVJYRSLBRSAI-CEXWTWQISA-N 434.558 1.797 0 50 IDAA COc1cccc(-n2nc(C)c([C@H]3COCCN3S(=O)(=O)c3cnnn3C)c2C)c1 480869376 WYJCWHUBPYONBN-QGZVFWFLSA-N 432.506 1.388 0 50 IDAA NC(=O)c1cccnc1N1CCN(C(=O)CCSc2ccc3c(c2)OCCO3)CC1 486688925 PEEMPUJWDZTEKK-UHFFFAOYSA-N 428.514 1.783 0 50 IDAA CC(C)(C)OC(=O)N(CCOCCOCCC(=O)O)CCOCCOCCC(=O)O 585661995 BCKFXKJMBCVDJV-UHFFFAOYSA-N 437.486 1.239 0 50 IDAA Cc1ccc(S(=O)(=O)NCCCNC(=O)c2cn(CC[C@@H]3CCCCN3)nn2)cc1 825176930 VDSPSBDWISDLDT-KRWDZBQOSA-N 434.566 1.217 0 50 IDAA Cc1cc(S(N)(=O)=O)c(C)cc1NC(=O)NCc1ccc([C@]2(C)NC(=O)NC2=O)cc1 1875329730 FZUHRPDKPPBYNP-FQEVSTJZSA-N 445.501 1.327 0 50 IDAA O=C(O)CCc1cccc(NC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c1 2325896763 GIJBRIPPWFEQQE-GOSISDBHSA-N 435.436 1.717 0 50 IDAA CC(C)(F)C(=O)N[C@@H]1CCOC2(CCS(=O)(=NS(=O)(=O)c3cccnc3)CC2)C1 2332238441 XSKMVZJGQGCEFZ-ROBHTVMBSA-N 447.554 1.814 0 50 IDAA CCn1ncc(Cl)c1CN(C)C(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 2732854 KAHYOQLOIOWZME-AWEZNQCLSA-N 442.973 1.658 0 50 IDAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)O 34695292 SNFAMLWBYDUMBA-ZOCIIQOWSA-N 430.457 1.268 0 50 IDAA Cc1nnnn1[C@@H](Cc1ccccc1)C(=O)NCc1ccc(N2CCCS2(=O)=O)cc1 461305462 DXFAETUDULDEDQ-FQEVSTJZSA-N 440.529 1.622 0 50 IDAA CNS(=O)(=O)c1cccc(NC(=O)CNC(=O)CCc2ccc3ccccc3n2)c1 486109482 OMXRNZIBMPXXBY-UHFFFAOYSA-N 426.498 1.830 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 952894113 PPTNAIHNVRQXBS-AWEZNQCLSA-N 429.384 1.155 0 50 IDAA O=C1CC[C@H](N2Cc3c(NCC(=O)N4CC[C@@H](c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325897073 NWBLYSCMUSATDP-UTKZUKDTSA-N 446.507 1.876 0 50 IDAA COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)N(C)CCc1cnn(C)c1 55153028 BDGVHYADAFEPMH-CPSHHHPTSA-N 425.533 1.334 0 50 IDAA O=C1NCCN(Cc2cccc(F)c2F)[C@H]1CC(=O)N1CCN(C(=O)c2ccco2)CC1 63833644 ZIYSCXFEXKJMSY-KRWDZBQOSA-N 446.454 1.233 0 50 IDAA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1 217873805 ZETPMYBEMRJTHC-HNNXBMFYSA-N 428.397 1.759 0 50 IDAA biogenic O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NCc1ccco1 245255939 MQQXUVIGTLWIJR-QAQDUYKDSA-N 433.530 1.797 0 50 IDAA Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)cc1 670441500 MWQLJJBMPWXMLX-OXQOHEQNSA-N 442.603 1.978 0 50 IDAA CCc1ncnc(N2C[C@@H]3[C@H](CNS(=O)(=O)C4CCOCC4)[C@H]4CC[C@]3(C2)O4)c1F 1857719561 PQZRZSOXHSFXOE-DKYLXPRQSA-N 440.541 1.260 0 50 IDAA O=C1CC[C@H](N2C(=O)c3ccc(C(=O)N4CCCC[C@H]4c4cn[nH]c4)cc3C2=O)C(=O)N1 2325898092 SANXBJXEWVHFRU-IRXDYDNUSA-N 435.440 1.178 0 50 IDAA CCCCOc1ccc(N2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 8680747 MZENLCXQLTWMKN-FQEVSTJZSA-N 445.541 1.977 0 50 IDAA Cn1ncc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(Cl)c1=O 9430477 WBMQXBOPTJKFPH-UHFFFAOYSA-N 447.742 1.707 0 50 IDAA O=C1CCN(C(=O)C2CCN(C3CCN(c4nc5ccccc5o4)CC3)CC2)CCN1 14952123 AJNQLKOXXGPJJR-UHFFFAOYSA-N 425.533 1.857 0 50 IDAA COc1ccc(CNCCCn2ccnc2C)c(OC[C@@H](O)CN2CCN(C)CC2)c1 20998258 OOAAXIFYVQWKBO-NRFANRHFSA-N 431.581 1.367 0 50 IDAA Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n1 65365696 CACNCYQYMDWTRF-UHFFFAOYSA-N 439.488 1.411 0 50 IDAA COc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 101391472 WZRCDLPEIZROLC-QSNWEANLSA-N 443.408 1.163 0 50 IDAA CC(C)N1CCC(N2CCN(Cc3cn(CC(N)=O)c4ccccc34)C[C@H]2CCO)CC1 104635095 GPYKRHSWJVAGPT-JOCHJYFZSA-N 441.620 1.868 0 50 IDAA CC[C@@H]1CN(c2nc(C)nc(N3CCN(CCOC)[C@H](CC)C3)n2)CCN1CCOC 170598863 PUCPNKSCNANVMW-WOJBJXKFSA-N 435.617 1.274 0 50 IDAA O=c1c(-c2ccc(Cl)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 222272890 PIIJBWCFNYXGGN-KPACCLEDSA-N 434.828 1.292 0 50 IDAA biogenic COc1ccc(CN2C(=O)[C@@H](CCC(=O)N[C@@H](CO)c3ccccc3)N=C2O)cc1OC 252571283 XRHKKAFHXWAIGY-MSOLQXFVSA-N 441.484 1.959 0 50 IDAA CC[C@H](CS(=O)(=O)c1ccccc1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C 752441119 BOQNRTTYKKZHEI-HLLBOEOZSA-N 426.535 1.725 0 50 IDAA Cc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)nc2c1c(=O)n(C)c(=O)n2C 1318638559 IZJYQEWPTVZACO-CQSZACIVSA-N 432.484 1.837 0 50 IDAA Cc1nc[nH]c1CN(CCN(C)C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 1704324937 AUOXJBNFCRVQNL-IBGZPJMESA-N 437.541 1.601 0 50 IDAA O=C(c1cnc(C2CC2)nc1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857739588 WNFWHXAXARWVFC-UHFFFAOYSA-N 436.516 1.806 0 50 IDAA COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 4166371 OYLZNRHNLPWFGG-OAHLLOKOSA-N 431.445 1.114 0 50 IDAA CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 4537000 IDHICUTZYMBRBG-RBUKOAKNSA-N 447.532 1.998 0 50 IDAA CCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCCCC1)c(=O)n2C 12518118 TVCUUAXOGFGVOR-UHFFFAOYSA-N 427.553 1.904 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1cn(C)nc1C)CC2 14533914 CDSWVSBYHHFVCS-LJQANCHMSA-N 443.596 1.344 0 50 IDAA CCc1cc(C(=O)N2CC[C@H](N3CCN(CCc4ccccc4)CC3)[C@@H](O)C2)n(C)n1 207477607 BMILQQQXYWTHAY-GMAHTHKFSA-N 425.577 1.418 0 50 IDAA CC(C)(C)[C@@H](NC(=O)[C@@H]1CN(Cc2ccccc2)CCO1)c1nc(-c2nc[nH]n2)no1 441738264 OKKGZYNAZVVCIR-HOTGVXAUSA-N 425.493 1.959 0 50 IDAA CCC[C@H](C)NS(=O)(=O)c1ccc(NC[C@@H]2CCCN2c2cc(NC)ncn2)nc1 462819137 WZFWRYHBJNLEAO-HOTGVXAUSA-N 433.582 2.461 0 50 IDAA Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@@H]4CNC[C@@]4(CCc4ccccc4)C3)ccc21 1772707989 AKWKUSOYEHOAJB-JTSKRJEESA-N 427.526 1.974 0 50 IDAA COc1ccc(CCNC(=O)[C@@]23CC[C@@H](N4CCOCC4)C[C@H]2CCNC3)cc1OC 1857703059 HIHWKDVWYAHVDY-YOSAUDMPSA-N 431.577 1.843 0 50 IDAA Cc1cc(C(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c2c(C)noc2n1 2325886581 BFIRNVWAYPZJGZ-KRWDZBQOSA-N 447.451 1.531 0 50 IDAA CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)[C@@]1(O)C(F)(F)F 1016349 FLXDKBNUHWAQLZ-AHIWAGSCSA-N 436.383 1.839 0 50 IDAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCN(C=O)CC4)c3C)nc1-2 14982365 PQVKJSUMKHFTFX-UHFFFAOYSA-N 432.484 1.659 0 50 IDAA CCN(Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@H](O)CN1CCN(C)CC1 20166973 HOOGRPXJWAGDMT-OAQYLSRUSA-N 431.581 1.438 0 50 IDAA Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(CC(=O)Nc3ccccc3)c(=O)n(C)c2n1 20345071 JUCJBYQWAHRFFZ-UHFFFAOYSA-N 435.484 1.668 0 50 IDAA Cc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)CCN(C)[C@H]2CCS(=O)(=O)C2)O3)nc1 257371911 FFPYUQNSRWPMOR-PMACEKPBSA-N 443.569 1.986 0 50 IDAA COc1ccc([C@@]2(CC(=O)N3CCN(C4CCCCC4)C(=O)C3)CC(=O)N(C)C2=O)cc1 299781433 UFGISHHOFIHKBJ-DEOSSOPVSA-N 441.528 1.715 0 50 IDAA c1cc2c(cc1CN1CCN(c3nc4nonc4nc3N3CCSCC3)CC1)OCO2 55568828 IWRLNSGYIVSLOP-UHFFFAOYSA-N 441.517 1.617 0 50 IDAA COc1ccc(-c2ccc(=O)n(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n2)cc1 225425719 WDSFJISVMMRFER-AEFFLSMTSA-N 432.480 1.727 0 50 IDAA biogenic COc1ccc(OC)c(N2C[C@H](C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2=O)c1 253413646 VHYCPYAJZVMXGV-IXDOHACOSA-N 437.496 1.864 0 50 IDAA biogenic N=c1[nH]cc(C(=O)N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CC3)C2)s1 1857680778 ORUZFZUEVVLRIS-IVZHQMGZSA-N 433.578 1.167 0 50 IDAA O=C(N=[S@@]1(=O)CCCN(C(=O)c2cnc3nccn3c2)CC1)c1ncccc1Cl 2332238704 IRCBQCKPVKIHHT-GDLZYMKVSA-N 432.893 1.932 0 50 IDAA O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 803390 UIMHNRIPBBXLLY-KRWDZBQOSA-N 432.498 1.948 0 50 IDAA COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 2841513 MDYKFNWFPYZDGJ-UHFFFAOYSA-N 445.541 1.679 0 50 IDAA Cc1ccccc1-n1cc(CN(C)C(=O)Cn2nnnc2CN2C[C@H](C)O[C@H](C)C2)cn1 14974086 FNOPRXXZMJGQEP-HDICACEKSA-N 438.536 1.435 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(C3CCCC3)CC2)cc1 20542397 SDOKHPGIDUYGGF-JOCHJYFZSA-N 428.577 1.863 0 50 IDAA O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F 38226009 VIUAUNHCRHHYNE-JTQLQIEISA-N 431.205 1.652 0 50 IDAA in-man CC1(C)OC(=O)C(=C2[C@@H]3[C@@H]4C(=C5C(=O)OC(C)(C)OC5=O)[C@@H]5[C@@H]2[C@@H]2[C@H]3C[C@H]4[C@@H]52)C(=O)O1 239358429 NGQONMCYYIFSHF-AUXONMFJSA-N 426.421 1.640 0 50 IDAA O=C(N1CC[C@@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1)C1(CO)CCOCC1 952892245 FZPCFINOLXFOME-GOSISDBHSA-N 426.395 1.953 0 50 IDAA COc1cc(C(=O)N2CCO[C@@H](CN3CCCN(C)CC3)[C@@H]2c2cnn(C)c2)ccc1F 1857720334 PFEOQPAPUAKCOQ-VXKWHMMOSA-N 445.539 1.788 0 50 IDAA C[C@H](c1ccon1)N(C)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 12161287 WQTQCAHZWXJGCE-IVZQSRNASA-N 430.480 1.982 0 50 IDAA O=C(c1nc2ccccn2c1CN1CCC[C@H](CN2CCOCC2)C1)N1CCOCC1 23338772 WEEBPTLLJALJOS-LJQANCHMSA-N 427.549 1.351 0 50 IDAA CC(C)[C@H](C(=O)N1CC[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1)N1CCCS1(=O)=O 252480163 BXEIAYAWZFPJLY-BRWVUGGUSA-N 429.583 1.904 0 50 IDAA NC(=O)c1ccnc(N2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)c1 1857701433 KQYRXXNGSFSSSI-LJQANCHMSA-N 428.464 1.595 0 50 IDAA CCCN1CCC[C@H](C(=O)N2CCCCC[C@@H](NC(=O)c3cncc(C(N)=O)c3)C2)C1 2325864555 SLGSGCGEKFPXLU-FXAWDEMLSA-N 429.565 1.804 0 50 IDAA COc1ccc(CNCCn2ccnc2C)cc1OC[C@H](O)CN1CCCN(C)CC1 23373231 MQKNKALXMZQLJM-OAQYLSRUSA-N 431.581 1.367 0 50 IDAA COc1cc2ncn(CC(=O)N[C@@H](C(=O)NCc3ccco3)C(C)C)c(=O)c2cc1OC 207893080 DGPWRPFHOPQCTG-HXUWFJFHSA-N 442.472 1.464 0 50 IDAA COc1ccccc1CCN1C(=O)N[C@H](CC(=O)NCCc2nc3ccccc3[nH]2)C1=O 223228395 IOZCLCYQIWAFJM-GOSISDBHSA-N 435.484 1.783 0 50 IDAA CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O 748751002 TUHINLCJPARVAW-SWLSCSKDSA-N 439.559 1.669 0 50 IDAA Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)NCCOC1CCS(=O)(=O)CC1 1875352936 GOYBDOCOJFHLRL-UHFFFAOYSA-N 445.545 1.537 0 50 IDAA Cn1nc2c(c1-c1cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn1)CCCC2 1875355505 LOEIJUCDVLJNLU-IBGZPJMESA-N 445.483 1.308 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(-n4cc(COc5cccc(CO)c5)nn4)cc3C2=O)C(=O)N1 1875356000 QRXCJDWEUJFFRM-HXUWFJFHSA-N 447.451 1.100 0 50 IDAA C[S@@](=O)(=NC(=O)Cn1cccn1)C1CCN(C(=O)c2ccnc(N3CCCC3)n2)CC1 2332238754 KBCVPICUMJZZOH-HKBQPEDESA-N 445.549 1.203 0 50 IDAA COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C(N)=O 11906656 MIKVAEILURZSAK-UHFFFAOYSA-N 439.515 1.525 0 50 IDAA COC(=O)CCC(=O)N1CCC[C@H](c2nc(SCCN3CCOCC3)ncc2C)C1 23129189 BYUNITNJZXWHOE-KRWDZBQOSA-N 436.578 1.869 0 50 IDAA O=C(c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 139697320 YMESTURAPSGORM-UHFFFAOYSA-N 446.467 1.540 0 50 IDAA O=C1CC[C@@H](CSc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)N1 253418749 QKCVCYZAZVFSLY-SFHVURJKSA-N 446.598 1.959 0 50 IDAA Cc1c(C)[n+]([O-])c([C@H](c2cccnc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 263587254 DWNJHGMASYCEME-LJQANCHMSA-N 447.495 1.980 0 50 IDAA Cc1cc(C(F)(F)F)nc(CNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCNC3)n1 1857684557 SLVDFJZWYOWALC-GQIGUUNPSA-N 441.498 1.901 0 50 IDAA C[C@H]1[C@@H](NC(=O)c2ccsc2Cl)[C@H](C)CCN1C(=O)CN1C(=O)C(=O)N(C)C1=O 1875328351 MYRSZDXLSXAMMS-NRUUGDAUSA-N 440.909 1.177 0 50 IDAA CC(C)N1CCC[C@@]2(CCCN2C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)C1=O 2356145732 TZLVAGOHXXISRI-OAQYLSRUSA-N 433.530 1.613 0 50 IDAA COc1cc(CN(C)Cc2c(C)n[nH]c2C)ccc1OC[C@@H](O)CN1CCC(O)CC1 11879967 ATZIFMHIJJLPIQ-FQEVSTJZSA-N 432.565 1.864 0 50 IDAA Cn1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)n1 12159625 FSMTYAMADWYQGP-GOSISDBHSA-N 431.518 1.277 0 50 IDAA Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)n1 72436854 RTDPPXBFOHTNBX-UHFFFAOYSA-N 435.525 1.580 0 50 IDAA COCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)Cn1c(O)nc2ccccc2c1=O 409413142 DKZSICJNZLBYGL-XLIONFOSSA-N 428.533 1.842 0 50 IDAA biogenic COc1ccc([C@H](CC(=O)O)NC(=O)CCn2c(=O)nc(O)c3ccccc32)cc1OC 485519708 XEWZVOVAFOGMQK-HNNXBMFYSA-N 441.440 1.842 0 50 IDAA O=C(Cc1ccc(Br)c(F)c1)NS(=O)(=O)c1cccc(-n2cnnn2)c1 810516885 SYTDEHZJHRMPCJ-UHFFFAOYSA-N 440.254 1.612 0 50 IDAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O)NCCn1ccnc1 1857526969 ZTAZDHIMNAXTLB-MRXNPFEDSA-N 447.451 1.664 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2CCCc1ccccc1 19973497 WAIRJPYCEDNBJB-UHFFFAOYSA-N 429.546 1.480 0 50 IDAA CCN=c1[nH]c(C)c(C(=O)NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)s1 1857679586 NNPJCJLJDNDHKP-SFHVURJKSA-N 449.621 1.384 0 50 IDAA O=C(CCNC(=O)c1ccc(-c2nn[nH]n2)cc1)NCc1nc(-c2ccc(F)cc2)n[nH]1 1875264979 WMAKBZDGFAUWCQ-UHFFFAOYSA-N 435.423 1.227 0 50 IDAA O=C(CCCn1nnnc1CN1CCOCC1)N1CCCC[C@@H]1CCc1ccccn1 11665430 WGTBJKVZSAXANL-HXUWFJFHSA-N 427.553 1.694 0 50 IDAA CC(C)CN1C[C@H](OCc2ccccc2F)CN(C(=O)CSc2nncn2C)CC1=O 14531959 URMIPFBWBBKOQY-KRWDZBQOSA-N 449.552 1.959 0 50 IDAA CN1CCN(C[C@H]2C[C@@H](C(=O)NC[C@H]3CCCO3)CN(CCc3ccccc3)C2)CC1 23353509 ZCHCRFJZGPKYRM-WXFUMESZSA-N 428.621 1.710 0 50 IDAA COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)cc(C)n(CC(=O)O)c1=O 217648868 QPTDTKPACBLXDE-ZDUSSCGKSA-N 433.413 1.422 0 50 IDAA biogenic COc1ccc(Cc2[nH][nH]c(=O)c2[C@H](CC(N)=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 263588721 XTASJRKSUWAFRB-MRXNPFEDSA-N 435.484 1.500 0 50 IDAA CCn1ccc(C(=O)N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CC3)C2)n1 1857667853 GZIGGCQKMKBDLD-HFJQGTKSSA-N 429.565 1.515 0 50 IDAA NC(=O)NC(=O)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1 1875252909 GRAAOHBEUJEJPQ-QFIPXVFZSA-N 435.440 1.217 0 50 IDAA CCOc1ccc(S(=O)(=O)NC(=O)NCCCn2ccc(O)nc2=O)c2ccccc12 2325841494 XDORCHLCBQBEDT-UHFFFAOYSA-N 446.485 1.579 0 50 IDAA Cc1cccc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325895705 HFQATKMUUNCZNK-IBGZPJMESA-N 433.464 1.759 0 50 IDAA O=C(CN1C(=O)CCC1=O)N[C@]12CCC[C@H]1N(C(=O)c1cc3c([nH]1)CCCC3=O)CCC2 2332239570 OEKCTMLYYOMDHB-JPYJTQIMSA-N 440.500 1.326 0 50 IDAA CCOC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)CC1 12709057 ZQISJSKMPWQMCF-SFHVURJKSA-N 447.532 1.196 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1cn(CC)nc1C 17094893 QVEYBEOPYZCRCM-QJKHOBJASA-N 426.498 1.916 0 50 IDAA CCCOc1ccc(N2C(=O)C[C@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1 18323276 AMHSUMOVRFLORS-FQEVSTJZSA-N 442.560 1.913 0 50 IDAA COc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)c(OC)c1 33326811 LQZUWCNALWEYFQ-UHFFFAOYSA-N 442.520 1.993 0 50 IDAA Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCCCO[C@@H]2CCCCO2)cc1C 225842597 PIBUITDDZROIMQ-YSIASYRMSA-N 441.546 1.904 0 50 IDAA CC(C)N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@]2(O)[C@H]3[C@@H]4C[C@@H]5[C@@H]6C[C@@H]([C@@H]3[C@@H]64)[C@@H]52)cc1 427989097 ADYPGJCUFRYCQY-LJNBNGNOSA-N 430.570 1.954 0 50 IDAA O=C(N[C@@H]1CN2CCCC[C@@]2(C(=O)NCC2=CCCCC2)C1)c1nnc2n1CCCC2 2100534193 XTDXCBRCYUASGB-MBSDFSHPSA-N 426.565 1.958 0 50 IDAA O=C(NCCCn1ccc(O)nc1=O)[C@@H]1CSCN1C(=O)c1c[nH]c2ccccc12 2325826037 MMFUFCGFROWKJX-INIZCTEOSA-N 427.486 1.152 0 50 IDAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CC[C@H](c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325897488 XZENNYBBUMQDQK-PXNSSMCTSA-N 447.491 1.843 0 50 IDAA CC(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13804351 JCKOUAWEMPKIAT-SWBPCFCJSA-N 440.470 1.862 0 50 IDAA in-vitro COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cnn(C)c1)CC2 14748941 QYPZMBLIATWDRO-UHFFFAOYSA-N 425.533 1.908 0 50 IDAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)CCn1cncn1)CC2 20270926 QOHJMSRNYNAVRS-UHFFFAOYSA-N 429.477 1.023 0 50 IDAA Cc1ccc([C@H]2Cn3nnc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)c3CO2)cc1 263617315 NDIMPJXGSXMBMS-LJQANCHMSA-N 441.513 1.478 0 50 IDAA Cn1cnn(CC(=O)N2CC[C@@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)c1=O 952891601 AMVLCSUQTLKDJH-QGZVFWFLSA-N 440.357 1.504 0 50 IDAA COc1ccnc(CN2CCC3(CC2)CN(Cc2nc(C)no2)C(=O)CCO3)c1OC 1772702930 BHZVCRAIEJMIQD-UHFFFAOYSA-N 431.493 1.574 0 50 IDAA O=C(c1cncc(Cl)n1)N1CC[C@H]([C@@H]2CCCN2C(=O)c2ccn3c(O)nnc3c2)C1 1875389671 XUHRMGRCFKHKFW-ZFWWWQNUSA-N 441.879 1.645 0 50 IDAA CO[C@@H]1C[C@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)CCc2nc(O)c3cnn(C)c3n2)C1 2325715486 TXLPEERKVDHHSP-RHSMWYFYSA-N 448.487 1.775 0 50 IDAA O=C(O)CN(CCc1ccccc1)C(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325897029 MRMJYVFAXFFKCQ-IBGZPJMESA-N 449.463 1.217 0 50 IDAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 12572095 LNDUJFDXOAOCOI-KRWDZBQOSA-N 438.546 1.998 0 50 IDAA O=C1CCCN1CCCN1C[C@@H](OCC2CC2)CN(C(=O)Cc2cccs2)CC1=O 14530385 LSNCAAOZNOHZSU-GOSISDBHSA-N 433.574 1.769 0 50 IDAA CC(C)C[C@@H](C)NC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 169780995 GSSGFRFNHHWIRJ-OAHLLOKOSA-N 435.546 1.850 0 50 IDAA COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)C2=O)cc1OC 225420791 UCHGZJJQLWTGEK-FJIDUMEYSA-N 427.501 1.885 0 50 IDAA biogenic CN1C(=O)[C@H]2[C@@H](c3cccs3)N3[C@H]4C(=O)N(C)C(=O)[C@H]4[C@@H](c4cccs4)N3[C@H]2C1=O 238936937 SPHHDFIPWOIWAC-KPRKPIBOSA-N 442.522 1.105 0 50 IDAA O=C1CC[C@@H](OC(=O)C2(S(=O)(=O)c3ccc(Br)cc3)CCCC2)C(=O)N1 798586776 RAMAANRMYXCMLO-CYBMUJFWSA-N 444.303 1.884 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2csc(-c3cnccn3)n2)o1 827801707 QKGNUIZWXNLBFO-KRWDZBQOSA-N 426.502 1.508 0 50 IDAA O=C(c1cccc(O)n1)N1C[C@@H]2[C@H](CNS(=O)(=O)CC3CCCC3)[C@H]3CC[C@]2(C1)O3 1704338367 RXULLHFQUDJTIA-LTVCHDBBSA-N 435.546 1.516 0 50 IDAA O=C(O)[C@H]1CN(C(=O)C(=O)N2CCCC[C@@H]2c2nc(-c3ccccn3)cs2)CCO1 2325829572 MYRIMOVUBJBVHX-HZPDHXFCSA-N 430.486 1.571 0 50 IDAA CCn1nc(C(=O)Nc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1C(F)(F)F 2325896053 PSORLQLYSGWRMU-CQSZACIVSA-N 449.389 1.935 0 50 IDAA COc1ccc(N2C(=O)C[C@@H](N3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)cc1 17889361 MXWLKACSKXUUQK-HXUWFJFHSA-N 434.496 1.756 0 50 IDAA COc1ccc(CN2CCN(CC3CC3)CC2)cc1OC[C@H](O)CN1CCN(C)CC1 23375064 FLZFAKPHOJTOOU-JOCHJYFZSA-N 432.609 1.210 0 50 IDAA O=C(O)CC[C@H]1CCCN(C(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325895586 DPHGPVIOZCAOFA-CXAGYDPISA-N 427.457 1.165 0 50 IDAA CN(C[C@@H]1COCCO1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 12242912 FVABLYDUVCPVPP-HSZRJFAPSA-N 446.592 1.065 0 50 IDAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(F)cc1)CC2 14537633 RKYPOIUTWYFJHZ-UHFFFAOYSA-N 428.464 1.924 0 50 IDAA COc1ccc(/C=C(/NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCC(=O)O)cc1 16676236 UQBZQZOFIWFBNK-CXUHLZMHSA-N 444.440 1.693 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(C)=O 20051976 AQGDJDCKYKSHRJ-UHFFFAOYSA-N 447.513 1.889 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CN3CCC(CCO)CC3)cc2OC)CC1 20906193 SWVQPRRFLXLCMG-QFIPXVFZSA-N 435.609 1.667 0 50 IDAA CCOC(=O)C1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C[C@@]34C=C[C@H]2O4)CC1 252346861 ITXKVGIWOFZDGB-FIXDAVPBSA-N 440.496 1.783 0 50 IDAA O=C(O)[C@H]1[C@H](C(=O)O)[C@]2(c3ccccc3)N[C@]1(c1ccccc1)[C@@H](C(=O)O)[C@H]2C(=O)O 252428182 SLHKTTWYLPUJLM-FVZVSQOCSA-N 425.393 1.197 0 50 IDAA O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@H](CO)c1ccccc1 252523078 BVHZVEHOLMDNHG-IAGOWNOFSA-N 425.441 1.670 0 50 IDAA Cc1cc(CC(=O)N2CCc3ncn4c3[C@@H]2c2cccc(c2)OCCCNC(=O)C4)on1 1775976946 CGXPSJUYBVFCRL-QFIPXVFZSA-N 435.484 1.795 0 50 IDAA CC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c1 2325887226 YPJWKQXSDJWNQS-LJQANCHMSA-N 434.452 1.972 0 50 IDAA CN(C[C@@H]1OCCc2ccccc21)C(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325895791 KAABDBUJWJHWMP-RTWAWAEBSA-N 447.491 1.834 0 50 IDAA CCOC(=O)[C@H]1CCCN(C(=O)Cn2cc(NC(=O)Cc3ccccc3OC)cn2)C1 12162017 IQCQXJPARLLPSK-KRWDZBQOSA-N 428.489 1.875 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4ccc(OC)cc4)c2=O)CCCCC3)no1 169771786 BEOJVHCAGDQINT-UHFFFAOYSA-N 439.472 1.996 0 50 IDAA O=C1NCCN(S(=O)(=O)c2cn3c(n2)CCCC3)[C@H]1c1ccc(Br)cc1 481487154 AGWHOSQARFQDJK-INIZCTEOSA-N 439.335 1.844 0 50 IDAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1nc(C)ccc1C(N)=O)C2 1857707286 LQUJOKXLCBGANI-IEGUWTFLSA-N 430.549 1.749 0 50 IDAA COC(=O)c1c(CNC(=O)C2=NN(c3ccccc3)[C@H](C(=O)O)C2)nn2c1CCCC2 1875378721 CUNRSWRZKJYKRH-KRWDZBQOSA-N 425.445 1.342 0 50 IDAA CC(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)[C@H]2CNC(=O)CC2(C)C)CC2(CC2)C1)C(C)(C)C 2325823841 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C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)O[C@H]2CCC(=O)NC2=O)c1 798611982 DLZBGMMPBADURT-XIKOKIGWSA-N 446.456 1.928 0 50 IDAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc([C@@H]3C=CC=NC3=O)no2)CC1 904755909 SRWIGQYYEFEBJX-HNNXBMFYSA-N 444.469 1.675 0 50 IDAA CO[C@@]1(C(=O)N2CCN(Cc3cn([C@@H]4CCOC[C@H]4O)nn3)CC2)CCCC(C)(C)CC1 1875338134 OKTOVCQOWNOEOI-VIZSFHNOSA-N 449.596 1.620 0 50 IDAA Cn1cncc1C(=O)NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccc2oc(=N)[nH]c2c1 1875360556 IJWVNPPCHSKAFG-HNNXBMFYSA-N 438.488 1.415 0 50 IDAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1 9425450 CZIBVSUAACUJTJ-UHFFFAOYSA-N 445.497 1.960 0 50 IDAA COc1ccccc1N1CCN(c2nc(CNC(=O)CNC(C)=O)nc3ccccc23)CC1 12161982 GBNKNKHWJLSNSK-UHFFFAOYSA-N 448.527 1.717 0 50 IDAA CCOC(=O)C[C@@H]1COCCN1C(=O)Cn1cc(NC(=O)Cc2ccccc2OC)cn1 12191268 QVWNTEDPWUNDMN-GOSISDBHSA-N 444.488 1.254 0 50 IDAA NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(C3Cc4ccccc4C3)CC2)C1=O 14536751 SMPJJFHMMVKWRA-UHFFFAOYSA-N 446.551 1.981 0 50 IDAA 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Cc1oc(C(=O)N2CCN(C(=O)[C@@H]3CC4(CCCC4)CO3)C[C@@H]2C)cc1S(N)(=O)=O 2325828613 MMBSBVDVQQSBBK-BBRMVZONSA-N 439.534 1.258 0 50 IDAA CCc1ccc(OC[C@@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 626056 RWWVGPMDWYPIBA-KRWDZBQOSA-N 441.532 1.426 0 50 IDAA Cc1c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 3612212 HPXQJDDTWLKPCI-UHFFFAOYSA-N 443.529 1.736 0 50 IDAA Cc1nnc(SCCNC(=O)C[C@@H]2C(=O)NCCN2CCCc2ccccc2)s1 12612073 POSXEASXOJAEBG-QGZVFWFLSA-N 433.603 1.878 0 50 IDAA CCN(CC)C(=O)Cn1cc(C(=O)N2CCC([C@@H](O)CCc3ccccc3)CC2)nn1 12745377 XZYMYRYBEKZVBV-NRFANRHFSA-N 427.549 1.992 0 50 IDAA O=C(NCCN1CCN(C(=O)COc2ccc(Br)cc2)CC1)c1ccncc1 16475151 DJOHQCWXXFDHJJ-UHFFFAOYSA-N 447.333 1.797 0 50 IDAA O[C@H](COc1cccc(CNCCN2CCOCC2)c1)CN1CCc2ccccc2C1 20540723 DVLJAOGQWHUWGC-DEOSSOPVSA-N 425.573 1.906 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CNCCCN3CCCC3=O)cc2OC)CC1 20542825 XSBSVPVUZHJVCR-OAQYLSRUSA-N 448.608 1.175 0 50 IDAA O=C(CCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2 206233755 YEXMHPKHBKMNEG-GOSISDBHSA-N 432.440 1.377 0 50 IDAA O=C(C[C@H]1N=C(O)N(Cc2ccccc2Cl)C1=O)NCCc1nnc2ccccn12 252549426 REKMUXOUDWXFGN-OAHLLOKOSA-N 426.864 1.757 0 50 IDAA CCN1CCN([C@H]2CCN(C(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)NC(C)=O)C2)CC1 487280818 LZBUHHDDQGTHJJ-UGKGYDQZSA-N 429.540 1.593 0 50 IDAA CCc1cccnc1C(=O)OCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 767065426 QQLWZOTVXMHAFE-IBGZPJMESA-N 439.468 1.312 0 50 IDAA COc1ccc2nc(CNC(=O)[C@@]34CC[C@H](N5CCOCC5)C[C@H]3CCNC4)[nH]c2c1 1857689396 OUGUUEXKOSLFEQ-SAHWJRBASA-N 427.549 1.668 0 50 IDAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)C2=NN(C)C(=O)CC2)C1 12591551 JMFRJCUOGQXKNO-IBGZPJMESA-N 443.592 1.906 0 50 IDAA O=C(NCCN1CCN(C(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1 19831423 JXJHFDYHNYEABI-UHFFFAOYSA-N 428.920 1.530 0 50 IDAA COCCn1c(CN(C)C[C@H]2COCCO2)cnc1S(=O)(=O)C1CCCCCC1 20135929 MAVIKPYXLFUPEP-SFHVURJKSA-N 429.583 1.873 0 50 IDAA Cc1cc(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)nc(N2CCOCC2)n1 64814530 YDXUWERVUYSLDS-UHFFFAOYSA-N 435.525 1.580 0 50 IDAA O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)NCc2noc(C(F)(F)F)n2)cc1 225390045 DIIJWWYOHYQWMX-UHFFFAOYSA-N 432.302 1.859 0 50 IDAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 248057786 CGNGIIYKNQJDQR-FXAWDEMLSA-N 449.573 1.713 0 50 IDAA CS(=O)(=O)N1CCN([C@@H](c2cc(F)c(F)c(F)c2)c2sc3ncnn3c2O)CC1 252510409 ZJLRSRQIMYCHKI-ZDUSSCGKSA-N 447.464 1.580 0 50 IDAA CCOc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)OCC(N)=O)cc1 253426356 FPOQLKXKBWZERS-IBGZPJMESA-N 432.498 1.792 0 50 IDAA CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O 447746993 RTDZOQUUUOLCFP-SBUREZEXSA-N 428.533 1.939 0 50 IDAA COCCn1cc2c(n1)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)CCC2 781057220 UFNKVPDRJGVUMN-AABGKKOBSA-N 442.516 1.795 0 50 IDAA Cc1nn(C(C)(C)C)cc1C(=O)N1CCN(C(=O)c2cn(-c3cccnc3)nn2)[C@H](C)C1 2325827706 NXGJVYSFDWGCIH-OAHLLOKOSA-N 436.520 1.909 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1 2777234 SIBWRXCIEALYPT-DMVFFGLYSA-N 438.509 1.459 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCC2CCOCC2)c(OC)c1 12432235 CCRXVOYELYIUHC-FQEVSTJZSA-N 433.549 1.669 0 50 IDAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1 12572712 WCRLHIBLQQOKSG-OAQYLSRUSA-N 433.549 1.669 0 50 IDAA CS(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccc(Br)cc1 15822198 LFCGIDHMBWJKBN-UHFFFAOYSA-N 426.292 1.953 0 50 IDAA O=C(c1ccccn1)[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCc3ccccc3C2)C1 19745171 HVUKZWDBOGDPHW-FQEVSTJZSA-N 445.527 1.748 0 50 IDAA CCN(CC)CCNc1nc2c(c(O)nc(=O)n2C)n1C[C@H](O)COc1ccccc1C 19879910 XDDDAAGEFANPRG-INIZCTEOSA-N 444.536 1.338 0 50 IDAA NC(=O)[C@H]1CCN(C(=O)CC23C[C@@H]4C[C@H](C2)CC(CC(=O)N2CC[C@@H](C(N)=O)C2)(C4)C3)C1 1875255853 QJNWIJVSZQKJOC-VABIAQQQSA-N 444.576 1.021 0 50 IDAA O=C(NC[C@@H]1COCCO1)c1ccc(CN2CCC(Cc3ccccc3)CC2)[nH]c1=O 12278445 FJDUEGQAXVIBGD-OAQYLSRUSA-N 425.529 1.975 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cc(F)cc(F)c4)CN3C2=O)cc1 14754699 VFTAILZSRFQICA-WDSOQIARSA-N 429.423 1.414 0 50 IDAA CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S 254793738 XAWWFIUGBZWPBZ-JOQOYGCGSA-N 427.490 1.700 0 50 IDAA Cc1ncnc(N2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)CC2)c1C 952975172 OJIOGYARWKJYAH-LJQANCHMSA-N 447.536 1.734 0 50 IDAA Cc1cc(C)n(CC(=O)N2C[C@H]3CN(Cc4ccc(Cl)s4)C[C@@]3(CO)C2)c(=O)n1 1772814657 LYAMKIFMQFYQER-QRWLVFNGSA-N 436.965 1.528 0 50 IDAA CC(C)n1cnnc1CNC(=O)[C@@H]1CC(=O)N(c2nnc(Cc3ccccc3)s2)C1 1857719953 ZXWKHOXVTDZOLW-OAHLLOKOSA-N 425.518 1.971 0 50 IDAA COc1ccc(CC(=O)NC[C@]2(C(C)(C)C)CCN(C(=O)[C@@H]3CCCN3C(N)=O)C2)nc1 2325825018 ZZBGUOPLVVJKQY-FDDCHVKYSA-N 445.564 1.557 0 50 IDAA C[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2)c1nc2ccccc2[nH]1 2325896299 VTCBUCCJOUWYND-SGTLLEGYSA-N 431.452 1.815 0 50 IDAA CCc1nnsc1C(=O)N=[S@]1(=O)CCCN(C(=O)[C@H](C)OC[C@@H]2CCCO2)CC1 2332238923 PQVFKNCVXLFBNB-WXWKEVLISA-N 444.579 1.525 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(Cc2nccn2C)C(C)C)cc1C 11935512 JUBSEADFEMTWTQ-IBGZPJMESA-N 427.549 1.865 0 50 IDAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 12572085 LNDUJFDXOAOCOI-QGZVFWFLSA-N 438.546 1.998 0 50 IDAA Cc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)CC2)cc1 19643911 BHBCCQPVQRNIRU-HXUWFJFHSA-N 445.589 1.474 0 50 IDAA CC(=O)OC[C@H]1O[C@H](Oc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 145922178 OBNBHYQEYRONSE-IFLJBQAJSA-N 438.429 1.457 0 50 IDAA Cc1cn2nc(C(=O)N3CCC(NC(=O)c4nccc5ccccc45)CC3)cc2c(=O)[nH]1 169776999 JHUCXHXOQCOEOU-UHFFFAOYSA-N 430.468 1.914 0 50 IDAA COc1ccc([C@@H](NC(=O)C(=O)Nc2ccc(F)c(C(N)=O)c2)c2nccn2C)cc1 1875258798 BIROVRDXFSNIIB-QGZVFWFLSA-N 425.420 1.511 0 50 IDAA O=C(CCCc1cn[nH]c1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940194786 QSNBAIPYTGKFSE-UHFFFAOYSA-N 426.521 1.571 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CC[C@H](c5nccs5)C4)ccc3C2=O)C(=O)N1 2325898151 VJNYSJKCJVVUIS-BLLLJJGKSA-N 439.497 1.926 0 50 IDAA Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCOCC1)n2Cc1ccccc1 1133233 YZFTZYLLSFYPLG-UHFFFAOYSA-N 431.496 1.830 0 50 IDAA biogenic COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3n[nH]c(=O)[nH]3)CCC(=O)N2)c2ccccc12 14882865 UGJNHFXVFDORBK-QHCPKHFHSA-N 437.500 1.890 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2C[C@H](O)COc1ccccc1Cl 170624425 RRHPFAWIIALNTK-AWEZNQCLSA-N 447.923 1.897 0 50 IDAA O=C(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 238901755 MLQZGIPLWFHGLW-DUDIHSTPSA-N 443.506 1.389 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nnc3ccccn23)C1 1857690026 SEBJGIWPWBAKIU-SELNLUPBSA-N 426.565 1.558 0 50 IDAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)[C@H]1C[C@]12CCOC2)c1ccc2c(c1)CCNC2=O 1875360068 YDWGMHOTYLAAIJ-NNPDTBDGSA-N 437.540 1.900 0 50 IDAA O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 803388 UIMHNRIPBBXLLY-QGZVFWFLSA-N 432.498 1.948 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccccc1 2816165 OFTPWWYRWBMQEG-HQMFNGAOSA-N 445.500 1.755 0 50 IDAA COCCN1CCC(CN(C[C@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3C2=O)CC1 11814605 HEFXCGFICWKVAP-LJQANCHMSA-N 443.544 1.649 0 50 IDAA Cc1cccc(-c2nnc(S)n2CC(=O)N(CCO)CCNC(=O)OC(C)(C)C)c1 170597373 IQSLGWROSDZFBR-UHFFFAOYSA-N 435.550 1.888 0 50 IDAA NC(=O)C1=NO[C@@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)C1 170605991 HRYQGJQUSUNLDL-SJLPKXTDSA-N 428.876 1.428 0 50 IDAA Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H]3CCN(c4cc(C)nn4C)C3=O)CC2)c(C)c1 170645347 IFHOZUCQQNNXIK-LJQANCHMSA-N 445.589 1.766 0 50 IDAA Cc1cc(C)n2nc(CCCOC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)nc2n1 222042766 WARUIXUUULAOHA-RLFYNMQTSA-N 432.550 1.943 0 50 IDAA O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 888088479 BMMJPIJFAFIPGM-IYWMVGAKSA-N 438.528 1.399 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)NC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1 916752055 WSINEQJMMJRBTO-UHFFFAOYSA-N 430.438 1.944 0 50 IDAA COCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N1CCN(C(C)=O)C[C@@H](O)C1 1704303352 HKIGEWRODFWZMF-MRXNPFEDSA-N 436.896 1.719 0 50 IDAA C[C@@H](Sc1nc(CC(=O)N2CCC[C@H]2C(=O)Nc2nccs2)cs1)C(N)=O 1875345647 DYGJLPZLSDLTED-KOLCDFICSA-N 425.561 1.738 0 50 IDAA Cc1nc(SCC(=O)N[C@H](CNC(=O)[C@H](C)N2CCCCC2=O)C2CCCC2)n[nH]1 1875346086 RZVLYKUEZAIECC-XJKSGUPXSA-N 436.582 1.397 0 50 IDAA COc1cccc(C(=O)N[C@H]2CC(=O)N(C3CN(C(=O)C4SCCCS4)C3)C2)c1 1875348174 ZOWHVKPYVGXXNH-AWEZNQCLSA-N 435.571 1.433 0 50 IDAA Cn1nc2c(c1-c1cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn1)CCCC2 1875355971 IMODLDUMZWCAPE-LJQANCHMSA-N 445.483 1.308 0 50 IDAA C=CC(=O)NCc1cn(-c2cccc(CNC(=O)[C@H]3Oc4ccccc4O[C@H]3C)c2)nn1 1875383422 TVBVLQLCQFHWMX-NYHFZMIOSA-N 433.468 1.914 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)[C@H]4CCC(=O)c5ccccc54)cc3C2=O)C(=O)N1 2325886907 NLQPLJYBCLULCV-AZUAARDMSA-N 445.475 1.824 0 50 IDAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12 660020 JYIPTUZFIYWGCV-HDIOYNLWSA-N 429.381 1.071 0 50 IDAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 4099035 MTKNDAQYHASLID-QXYWQCSFSA-N 448.512 1.526 0 50 IDAA endogenous,world CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NC[C@@H]3COCCO3)cc2Cl)CC1 14967000 SJBXLGKTWLTOFA-OAHLLOKOSA-N 432.926 1.288 0 50 IDAA O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C(=O)N1CCOCC1 59765859 JZODYWPXFHOMSS-UHFFFAOYSA-N 429.498 1.625 0 50 IDAA Cn1cnc2cc(C(=O)N3CC[C@@]45O[C@H](c6ccccc6)CN4C(=O)C[C@@H]35)ccc2c1=O 1857727840 BYDMZVCEZXILGN-ROKPMTFOSA-N 430.464 1.848 0 50 IDAA O=C(NS(=O)(=O)CCSc1ccccc1)c1cn(-c2ccc3c(c2)OCCO3)nn1 1875264878 GMARGVQXLFRSGJ-UHFFFAOYSA-N 446.510 1.890 0 50 IDAA O=C(NC[C@H](O)C(=O)O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 2325731127 CUUUTTWLIVJMGH-AWEZNQCLSA-N 432.376 1.682 0 50 IDAA COCCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(CCOC)C4=O)cc2C1=O 2881166 JTINOUHJDDTFSG-UHFFFAOYSA-N 436.420 1.402 0 50 IDAA O=C1NCCN(Cc2cccc3ccccc23)[C@H]1CC(=O)N1CCN(c2ncccn2)CC1 12385620 WNUABNVIXVFQLO-QFIPXVFZSA-N 444.539 1.669 0 50 IDAA CS(=O)(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 18271310 MVSOFZRFJKPUMN-LJQANCHMSA-N 431.489 1.683 0 50 IDAA NC(=O)CN1C(=O)/C(=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)c2ccccc21 19833802 DIACIDGCXGKTCR-NXVVXOECSA-N 437.868 1.221 0 50 IDAA Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](CN4CCOCC4)C3)C2=O)cc1 225757765 BQXXGJQZEKPWQY-JPYJTQIMSA-N 428.533 1.333 0 50 IDAA COc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]23)c(OC)c1 248254708 RLIAYFATZPZDJF-MHORFTMASA-N 440.408 1.305 0 50 IDAA C[C@]12CC[C@H]3c4ccc(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O 253614956 MUOHJTRCBBDUOW-JETXAURYSA-N 448.512 1.175 0 50 IDAA O=C(NCc1nncn1C1CCCCC1)c1ccc(OCC(=O)N2CCOCC2)cc1 827968434 WUIJBQOIDGMDAJ-UHFFFAOYSA-N 427.505 1.951 0 50 IDAA Cn1c(O)ncc(C(=O)N2CC[C@@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)c1=O 952893943 OUKSWXUVCWJPRV-QGZVFWFLSA-N 436.350 1.277 0 50 IDAA CNc1nc(C(N)=O)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)s1 1506403088 VMCBCHLRJCTRLE-NSHDSACASA-N 427.483 1.215 0 50 IDAA Cc1cccc(N(CC(=O)N2CC[C@H](O)[C@](CO)(Cc3ccccc3)C2)S(C)(=O)=O)c1 1529094762 LVUJBKSZBJQKFD-JTHBVZDNSA-N 446.569 1.576 0 50 IDAA CC(C)(C)OC(=O)N[C@H]1CCN(c2ncnc(=NCc3nc(-c4ccccn4)n[nH]3)[nH]2)C1 1875353569 YHPHUJVXIHMPHV-ZDUSSCGKSA-N 438.496 1.189 0 50 IDAA CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 641044 QJAKGMVHDHCHQU-UHFFFAOYSA-N 437.331 1.541 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1)c1cc(F)ccc1F 14747150 DNKVJYJUPOCTFE-SNRMKQJTSA-N 429.423 1.379 0 50 IDAA CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(CO)(C[C@H]3CCCCO3)CC2)cc1 20166833 MSTCJBJAFZYNBK-MRXNPFEDSA-N 431.576 1.813 0 50 IDAA COc1ccccc1C1=NO[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 20601984 WDHUPHLBIIXXGQ-FQEVSTJZSA-N 429.498 1.721 0 50 IDAA O=C1CC[C@H](C(=O)NCc2nnc3n2CCN(Cc2cccc(C(F)(F)F)c2)CC3)N1 20637643 UWAQQDMCLMXMNY-OAHLLOKOSA-N 436.438 1.250 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCCN1CCN(C)CC1 20819108 IOUYQIQBIXJGEX-UHFFFAOYSA-N 436.622 1.783 0 50 IDAA Cc1c(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C 137589753 JINIFRWPBDVIDR-UHFFFAOYSA-N 433.424 1.516 0 50 IDAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1cccnc1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(Cc3cccnc3)C(=O)[C@@H]12 239378406 OROWPZZWTYLNEV-APNJTCTJSA-N 428.448 1.195 0 50 IDAA O=S(=O)(CCN1C[C@@H]2CN(Cc3ccncc3Cl)C[C@]2(CO)C1)c1ccccc1 1772808044 FWVJXJSSYCSYOS-NQIIRXRSSA-N 435.977 1.935 0 50 IDAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccn3ncnc3c2)CCCN1 1875241602 UKTBZOBBCHHTFM-IBGZPJMESA-N 448.527 1.762 0 50 IDAA Cc1nc2nc(=N)[nH]n2c(C)c1CCC(=O)N1CCCC[C@@H]1c1nc(-c2ncccn2)no1 1875256967 ZGVUCBYUHOCCHI-OAHLLOKOSA-N 448.491 1.680 0 50 IDAA COc1ccc(C(=O)N2CCO[C@H](c3nn[nH]n3)C2)cc1Oc1cc(F)cc(CN)c1 2100482208 GUUSMGSSDVBJFS-SFHVURJKSA-N 428.424 1.812 0 50 IDAA CCN1C[C@H](C(=O)N2CCCC[C@@H]3[C@@H](NC(=O)c4cccc(C(N)=O)c4)[C@@H]32)CCC1=O 2325864115 HDHPEGUILICVJL-HNBVOPMISA-N 426.517 1.153 0 50 IDAA CCOC(=O)CC[C@@H](NC(=O)c1ccc(NCN2C(=O)CCC2=O)cc1)C(=O)OCC 4058455 QPMMMQYNOJWQNW-MRXNPFEDSA-N 433.461 1.210 0 50 IDAA CCCCOCCOC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1 95918106 VRQJWDNJZDDLNB-KRWDZBQOSA-N 428.555 1.265 0 50 IDAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4CCOC[C@H]43)C2=O)cc1 230156810 NGBGJZGLWQIINZ-HTAPYJJXSA-N 425.416 1.865 0 50 IDAA O=C(N[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1=O)[C@@H]1CCCN1C(=O)Cc1ccccc1 473722304 SFXHPUSGMKEHAE-URVUXULASA-N 449.507 1.763 0 50 IDAA COc1ccc(C(=O)NC[C@H]2[C@H]3CN(C(=O)CCCn4cncn4)C[C@]34CC[C@H]2O4)cc1 1704297962 BBDAFSCREHUIHM-DZCCDHAISA-N 439.516 1.503 0 50 IDAA COc1ccncc1C(=O)N1CCC2(CCOCC2)[C@@H](NC(=O)CCc2ccn(C)n2)C1 1875331006 LGEKAWNJUDINOV-FQEVSTJZSA-N 441.532 1.584 0 50 IDAA CC(C)n1ccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@@]2(CO)CCCO2)n1 2325861304 MACHDMSMPASXDT-LSWJPFSZSA-N 426.517 1.446 0 50 IDAA O=S1(=O)CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)CC1 1135967 ZKKJWKDVEIBNDM-UHFFFAOYSA-N 449.959 1.592 0 50 IDAA CCOc1ccc(N2CCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1 9156799 RBTZPCVLNFDJOZ-UHFFFAOYSA-N 438.532 1.933 0 50 IDAA COCCN1C(=O)C[C@H](C(=O)OC)C12CCN(C(=O)COc1ccccc1Cl)CC2 11842189 RSIKKSDMZKBPOW-OAHLLOKOSA-N 438.908 1.748 0 50 IDAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2nccn2C)C1 14542224 OUUVVCOHYNANBR-PWRODBHTSA-N 440.592 1.933 0 50 IDAA Cc1nnc(SCCCNC(=O)[C@@H]2CCC(=O)N(CCN3CCOCC3)C2)s1 20905942 KNPVMOPJHAWYMB-OAHLLOKOSA-N 427.596 1.016 0 50 IDAA O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1Cc1ccco1)[C@@H]1[C@H]3[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@@H]21 239432875 WSVQHUCRCMDNNU-YCQLZZSQSA-N 432.432 1.837 0 50 IDAA C[C@]1(C(=O)N[C@@H]2CN(C(=O)c3ccnc4[nH]nnc34)CCc3ccccc32)CCNC(=O)C1 1875360628 JWQKTAGITBMFTO-HXOBKFHXSA-N 447.499 1.125 0 50 IDAA COc1ccc(CN(C)Cc2cn(C)nc2C)c(OC[C@H](O)CN2CCN(C)CC2)c1 22920083 XBOYYIBGFQHNIZ-OAQYLSRUSA-N 431.581 1.356 0 50 IDAA O=C(CC[C@@H]1CCCN(C(=O)Cn2cnnn2)C1)N1CCN(Cc2ccccc2)CC1 23379645 OIJZZXUHCIHVMO-FQEVSTJZSA-N 425.537 1.036 0 50 IDAA CCc1cccc(OC[C@@H](O)Cn2c(-n3nc(C)cc3C)nc3c2c(=O)[nH]c(=O)n3C)c1 170624414 PHIVOQXRPOJMTC-INIZCTEOSA-N 438.488 1.228 0 50 IDAA Cn1c(=O)c2nc(Br)n(C[C@H]3CCN(C(=O)c4ccccc4)C3)c2n(C)c1=O 253398504 WKFICFHOIGEBAE-LBPRGKRZSA-N 446.305 1.359 0 50 IDAA Cn1cc(-c2cccc(CNC(=O)CCC(=O)Nc3ccc4c(n3)n(C)c(=O)n4C)c2)cn1 477065242 KWUCYXDNAIPQIH-UHFFFAOYSA-N 447.499 1.708 0 50 IDAA C[C@H](NS(C)(=O)=O)c1nnc(N2CCCC3(CCOCC3)C2)n1CC1CCOCC1 1288852274 LZZVRQWXWIFKNZ-INIZCTEOSA-N 441.598 1.712 0 50 IDAA CC[C@]1(C(=O)NCCN2CCN(C)C2=O)C[C@H]2CC[C@@H]1N2C(=O)c1cc(C)nc(C)c1 1857711289 RMAHTRGXECOLPZ-MSYCTHLASA-N 427.549 1.955 0 50 IDAA COc1ccc(N2C(=O)N[C@H](CCC(=O)NC[C@H]3COc4ccccc4O3)C2=O)cc1 409414217 INSQRGXVHOWCFX-DLBZAZTESA-N 425.441 1.856 0 50 IDAA C[C@]1(c2cccc(CNC(=O)c3c[nH]nc3-c3ccc4c(c3)OCO4)c2)NC(=O)NC1=O 1320065580 USWQNSTWQTZTQT-JOCHJYFZSA-N 433.424 1.790 0 50 IDAA O=C1COc2c(cc(C(F)(F)F)cc2NC(=O)N2CCC3(CC2)C[C@H](O)CNC3=O)N1 1465816476 UKYYOUXSEKKWLU-NSHDSACASA-N 442.394 1.531 0 50 IDAA O=C(NCC(=O)N1CCC[C@@H](N2CCN(C3CCCCC3)CC2)C1)c1ncccc1O 1875254637 FVKQFFNIICEBTE-LJQANCHMSA-N 429.565 1.458 0 50 IDAA CC(C)(C)OC(=O)N1CCC[C@](C)(NC(=O)c2ccc(S(=O)(=O)CC(N)=O)cc2)C1 1875315518 YESLFADZJYQEEJ-FQEVSTJZSA-N 439.534 1.465 0 50 IDAA O=C1CN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)C2(CCNCC2)N1 1875360650 KPVMMIONEOCMCC-CMDGGOBGSA-N 428.496 1.986 0 50 IDAA CO[C@@H]1C[C@@H](OC)CN(c2nc(C(=O)N3CCN(CCCCCO)CC3)cs2)C1 1875360829 JYJXRGDPOIQFFP-IAGOWNOFSA-N 426.583 1.304 0 50 IDAA Cc1cccc(C2(O)CN(C(=O)Nc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)C2)c1 2325901489 IHZPOAACFCFUPB-IBGZPJMESA-N 448.479 1.491 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(C3CCCCC3)C(=O)C2)cc1 11775905 BTBLYRWAISNBPZ-OAQYLSRUSA-N 426.561 1.689 0 50 IDAA COc1cccc(OC)c1CN1CCc2nnc([C@H](C)NC(=O)C3CCOCC3)n2CC1 11788384 VHPBDAGICQWNBP-INIZCTEOSA-N 443.548 1.957 0 50 IDAA CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2 14754864 LIYJWIRWZUIEEL-UHFFFAOYSA-N 427.530 1.914 0 50 IDAA CCc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 19831124 XNIIIRAOAOOLIN-UHFFFAOYSA-N 444.557 1.310 0 50 IDAA CCN(Cc1ccc(OC)c(OC[C@H](O)CN2CCCN(C)CC2)c1)Cc1cnn(C)c1 20452044 HOESWPKSZYTXEF-JOCHJYFZSA-N 445.608 1.828 0 50 IDAA CCN(C)C(=O)[C@@H](C)NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 170609975 YPXQLCPTCPZQQJ-LLVKDONJSA-N 427.431 1.343 0 50 IDAA COc1ccc([C@H]2Cn3nnc(CN4CCN(C(=O)c5ccncc5)CC4)c3CO2)cc1 263615996 GKFJAKUZIMGCFA-JOCHJYFZSA-N 434.500 1.911 0 50 IDAA Nc1nsc(N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)CC2)n1 467853011 RRUQDLWSSBERFQ-CQSZACIVSA-N 440.533 1.198 0 50 IDAA O=C(Nc1cccc(C(=O)Nc2ccc(-n3cnnc3)cc2)c1)N[C@@H]1CCS(=O)(=O)C1 888088698 MMJXDLHONQGQLV-QGZVFWFLSA-N 440.485 1.828 0 50 IDAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccn3ncnc3c2)CCCN1 1875241604 UKTBZOBBCHHTFM-LJQANCHMSA-N 448.527 1.762 0 50 IDAA O=C1NCCCN(C(=O)c2cn[nH]c2)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 1875241919 YAQHAIXGYFSPQY-WVMBUTMQSA-N 448.527 1.098 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COc1cccc2ccccc12 829852 HVOOPCLOPXAESL-LBPRGKRZSA-N 445.273 1.779 0 50 IDAA O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 4915431 XLUMOZQZGPJGTL-ROUUACIJSA-N 444.440 1.664 0 50 IDAA in-vitro Cc1cc(CNC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)nn1C 15004823 JHQDBVLPDOUNFN-UHFFFAOYSA-N 440.592 1.549 0 50 IDAA CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](O)CO 64857601 NWKPOVHSHWJQNI-ARRZLIFOSA-N 428.566 1.855 0 50 IDAA in-vitro CCOC(=O)C[C@H](C(F)(F)F)S(=O)(=O)NCc1ccccc1S(=O)(=O)N(C)C 253428045 HPRSVDGSROTHPG-CYBMUJFWSA-N 446.469 1.240 0 50 IDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)c4ccc(C5CC5)o4)cc3C2=O)C(=O)N1 2325895229 GSRSZGOILRUKQB-KRWDZBQOSA-N 449.463 1.921 0 50 IDAA CCn1cc(CN2CCN3C(=O)[C@H](CSCc4ccccc4)NC(=O)[C@H]3C2)c(C)n1 14742269 BDHFXNGCVIUUNJ-VQTJNVASSA-N 427.574 1.656 0 50 IDAA O=C1CC2(CCN(C(=O)NCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)CN1 465799703 CECKUVWVEOYRLZ-UHFFFAOYSA-N 433.940 1.300 0 50 IDAA Cc1cccc(O[C@H](C)CNC(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)c1 465848444 YOFXFBHSSRFPJM-GOSISDBHSA-N 426.521 1.590 0 50 IDAA COC(=O)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(O)cc1 470672394 VVMHOIFLWOQXNM-JLTOFOAXSA-N 426.425 1.547 0 50 IDAA Cc1nn(C)c(C)c1[C@H](C)C(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1 486206105 OXLOEDKLZPJEEA-NSHDSACASA-N 440.547 1.433 0 50 IDAA CCOC(=O)C1=C(Cn2nc3cnccn3c2=O)NC(=O)N[C@H]1c1ccc(Cl)cc1 784984114 ZXNYNJPFNJCMKM-INIZCTEOSA-N 428.836 1.416 0 50 IDAA O=C(N[C@@H]1COc2ccccc2NC1=O)[C@@H]1CCCN1C(=O)Cc1cn2ccsc2n1 2325861206 ITVSTZFOKKWMBK-CVEARBPZSA-N 439.497 1.445 0 50 IDAA COC(=O)[C@H]1CCCCN1C(=O)COc1ccc(N2CCN(C3CCCCC3)CC2)nn1 12039444 YOFPTOGSWMQKAV-LJQANCHMSA-N 445.564 1.864 0 50 IDAA CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(-c2nonc2N)nc2ccccc21 12412337 BNIRIRYPMKEQII-INIZCTEOSA-N 434.456 1.959 0 50 IDAA O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1c1ccccn1)[C@@H]1[C@H]3[C@@H]2C(=O)N(c3ccccn3)C(=O)[C@@H]21 240128354 IQFRIXZUBQWFGI-WXQDPKCISA-N 426.432 1.450 0 50 IDAA COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]([C@H](C)O)N[C@@]23C(=O)Nc2ccc(F)cc23)c1 253385989 VDTPQSMPHAKDCF-DKTCFHKXSA-N 429.448 1.988 0 50 IDAA O=S(=O)(NCCN1CCCS1(=O)=O)c1cnc2c(Br)csc2c1 1474892300 UXBWLLLBSUKBFF-UHFFFAOYSA-N 440.366 1.373 0 50 IDAA CSCC(=O)N1C[C@@H]2CN(C(=O)COc3ccc(Cl)cc3)C[C@@]2(CN(C)C)C1 1772712725 ZMWIRVUPESCKOO-YWZLYKJASA-N 425.982 1.930 0 50 IDAA CCC[C@@H](NC(N)=O)C(=O)N1CCC(n2cc(-c3cccc(C(=O)OC)n3)nn2)CC1 2325850599 CJEYLIANRIIYLK-OAHLLOKOSA-N 429.481 1.127 0 50 IDAA CC1(C)CCC(O)(CNC(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325895597 DUMBGXBJFVVUQC-KRWDZBQOSA-N 427.501 1.509 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1 8613168 WIWGVSZPNFKUMZ-UHFFFAOYSA-N 442.501 1.853 0 50 IDAA COCCN1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(C(F)(F)F)c2)CC1 12076096 DIDLKQRNHKBGPR-GOSISDBHSA-N 442.482 1.187 0 50 IDAA CC[C@@H](O)C1CCN(C(=O)C[C@]2(c3ccccc3C)CC(=O)N(CCN(C)C)C2=O)CC1 12194818 YOVUJWKRCRWDHM-PXDATVDWSA-N 443.588 1.953 0 50 IDAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(c3ccccn3)CC2)c1C(=O)OC(C)C 19643752 KHJVIWJOORCTGX-UHFFFAOYSA-N 445.545 1.876 0 50 IDAA C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 170601397 BRSBZBBAOYKOBR-BLLLJJGKSA-N 443.504 1.795 0 50 IDAA CCOC(=O)C1=C(CN2CCC[C@H]2C(=O)NCc2ccco2)NC(=O)N[C@H]1c1ccco1 245225011 KKZZSMQOEQDIOB-LPHOPBHVSA-N 442.472 1.825 0 50 IDAA CC(C)[C@H](CNS(=O)(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)N1CCN(C)CC1 253427765 GREOSHQOUWOGKK-INIZCTEOSA-N 438.015 1.294 0 50 IDAA COC(=O)c1cnc(O)c([C@@H](CC(N)=O)c2cc3ccc(OC)cc3n(C)c2=O)c1O 253623647 CYKCKLIQBBSMDT-LBPRGKRZSA-N 427.413 1.147 0 50 IDAA biogenic Cc1cc(C)nc(N2CCC[C@H](C(=O)N=c3cc(C)[nH]n3[C@H]3CCS(=O)(=O)C3)C2)n1 334159207 DRAPEIYAROKVMC-IRXDYDNUSA-N 432.550 1.235 0 50 IDAA Cc1cn(C)cc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325895685 GRDRQZAITJOOBT-GOSISDBHSA-N 436.468 1.097 0 50 IDAA CSCC(=O)N1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCc2ccccc2)C1 14536033 JBYUDXBSLSMDIW-IBGZPJMESA-N 433.574 1.618 0 50 IDAA COc1cc(C(=O)NCCn2cc(C(=O)NCc3ccccc3)nn2)cc(OC)c1OC 15001472 XIOJWAFLLPYMEE-UHFFFAOYSA-N 439.472 1.664 0 50 IDAA O=C(c1cccs1)[C@H]1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1 19744530 ASSSMZHQRQNYTO-INIZCTEOSA-N 432.550 1.469 0 50 IDAA CC(C)CCn1nc(C(=O)N2CCNC(=O)C2)c2c1CCN(C(=O)Cc1cccs1)C2 20600633 IHQGJFXYAYKMFX-UHFFFAOYSA-N 443.573 1.690 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1 56900455 XXVHILYYUKKFFX-UHFFFAOYSA-N 430.512 1.794 0 50 IDAA CN1C[C@H]2CN(c3cc4c(nn3)CCN(C(=O)[C@H]3NCC5(CC5)c5ccccc53)C4)C[C@H]2C1 2325828184 ACUBNWZYSRMWMB-GLDPYIMESA-N 444.583 1.735 0 50 IDAA CCOCCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 4316559 XDARRFGABGRLIF-UHFFFAOYSA-N 426.521 1.090 0 50 IDAA O=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8601609 AJYCAWLOPXJCIO-KRWDZBQOSA-N 447.488 1.382 0 50 IDAA CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1ccccc1OC)C2 14742928 NLHPGKWCSOAQED-IBGZPJMESA-N 425.577 1.989 0 50 IDAA Cn1cc(CCC(=O)N2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cn1 20912505 BYAZMUBFQZYIDK-NRFANRHFSA-N 439.560 1.890 0 50 IDAA O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1ccccc1 54277986 GOPRDOIPXZQVEI-NRFANRHFSA-N 435.528 1.164 0 50 IDAA CC[C@H](C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)C(=O)OC 239284847 CEGPBAXRSWZXAA-XSWJXKHESA-N 426.535 1.802 0 50 IDAA COC(=O)[C@H](C)O[C@H]1[C@@H]2OC(C)(C)OC[C@H]2O[C@@H](OCc2ccccc2)[C@H]1NC(C)=O 245225778 OEKDBUGAXUPTRV-YLENCYBYSA-N 437.489 1.531 0 50 IDAA CC[C@H](CNS(C)(=O)=O)NC(=O)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1 1460196868 UDWCXFJAFAJIJJ-DLBZAZTESA-N 425.551 1.138 0 50 IDAA CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 9434237 KAMHJXCOJJSPGJ-UHFFFAOYSA-N 437.331 1.541 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCC(N3CCOCC3)CC2)cc1C 11816394 PDIOVRGLOAMXPO-OAQYLSRUSA-N 444.576 1.017 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccncc3)CC2)cc1 12591836 GQMNDSYKFDEZCZ-JOCHJYFZSA-N 437.544 1.520 0 50 IDAA COc1ccc(CN2C[C@@H](OC)CN(C(=O)CCc3c(C)nn(C)c3C)CC2=O)cc1 14533356 TXUPCLLNWYCBKF-HXUWFJFHSA-N 428.533 1.864 0 50 IDAA COc1ccc(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCC3)c(OC)c1 169763887 KGJXLCYUMWZHPR-UHFFFAOYSA-N 441.444 1.361 0 50 IDAA COC(=O)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(OC)c(O)c1 170598335 GUZUOKFPHVWWLV-LJQANCHMSA-N 448.497 1.829 0 50 IDAA CCCN1CCC(N2C[C@@H](N)C[C@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1 299774809 IJJUWICECHLRCY-FPOVZHCZSA-N 430.593 1.865 0 50 IDAA CNS(=O)(=O)c1csc(C(=O)N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)c1 482084924 VGXUGKWRHRDOHQ-UHFFFAOYSA-N 433.515 1.131 0 50 IDAA COc1ccc(-n2cnnc2)cc1NC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(C)cc1 952968608 MZYKVXBOEPGSEW-FQEVSTJZSA-N 434.500 1.914 0 50 IDAA Cn1cc(Br)c(CS(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)n1 2325819915 UVTFSTHXOVJDMQ-UHFFFAOYSA-N 445.314 1.610 0 50 IDAA COCc1noc([C@@H]2C[C@@H]2C(=O)N[C@H](C)C[C@@H](C)NC(=O)[C@@]23CC[C@@H](OC)[C@@H]2CC3)n1 2325838849 AQCFQCJINXNFBA-MKCOFJNLSA-N 434.537 1.924 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC4(Cc5ccccc5)COC4)ccc3C2=O)C(=O)N1 2325897833 KBEQMDLLUMRZFU-LJQANCHMSA-N 448.479 1.581 0 50 IDAA CCOC(=O)N1CC[C@@H](N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)C1 2356169736 XSHWFCHBGFPKPB-MRXNPFEDSA-N 431.537 1.529 0 50 IDAA Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](Cn3cccn3)C(C)(C)C)C2)cnn1C 2732226 DKSOAKDEESCACL-SJLPKXTDSA-N 436.582 1.557 0 50 IDAA O=C(O)COc1cc2cc(-c3ncc(C(=O)O)o3)oc2cc1N(CC(=O)O)CC(=O)O 4517634 PDURUKZNVHEHGO-UHFFFAOYSA-N 434.313 1.225 0 50 IDAA in-vitro CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc3ccccc23)CC1 12297663 KBUAMVVLVQRSIZ-NRFANRHFSA-N 438.528 1.831 0 50 IDAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(CCC(=O)OC)CC2 14733057 IKRHAJFONOCZDF-UHFFFAOYSA-N 433.505 1.504 0 50 IDAA COCCN1CCN(C(=O)c2cn(CCC(C)C)cc(C(=O)NC(C)(C)C)c2=O)CC1 20149451 DCHONFXAMWXYOY-UHFFFAOYSA-N 434.581 1.827 0 50 IDAA CCN(Cc1ccc(OC)c(OC[C@@H](O)CN2CCCN(C)CC2)c1)Cc1cnn(C)c1 20452041 HOESWPKSZYTXEF-QFIPXVFZSA-N 445.608 1.828 0 50 IDAA COc1ccc(CN(C)Cc2cn(C)nc2C)cc1OC[C@@H](O)CN1CCN(C)CC1 22852367 PVSIIODDEZABEJ-NRFANRHFSA-N 431.581 1.356 0 50 IDAA CCOc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)cc1 65364707 XNLMZBSGJCSCBA-UHFFFAOYSA-N 447.561 1.531 0 50 IDAA O=C(c1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1)N1CCOCC1 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OOJCWVCDLSMTLV-PMACEKPBSA-N 427.505 1.371 0 50 IDAA O=C1CCCC[C@@H](CC(=O)N[C@H]2COC3(C2)CN(C(=O)c2cccc4sncc24)C3)N1 2325823537 WDEZYOOZHMSDFB-LSDHHAIUSA-N 442.541 1.845 0 50 IDAA Cn1c(=O)c2c(nc(N3CCCC3)n2CCSc2nc3ccccc3[nH]2)n(C)c1=O 808381 NGGNGATYALLBCX-UHFFFAOYSA-N 425.518 1.703 0 50 IDAA CN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Br)cc1 1162202 SATZZBPAZYXRGE-UHFFFAOYSA-N 426.292 1.807 0 50 IDAA COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 4166375 OYLZNRHNLPWFGG-HNNXBMFYSA-N 431.445 1.114 0 50 IDAA COc1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)c(C)c1C 14887233 PCTQTDHAQNRWED-FQEVSTJZSA-N 427.549 1.800 0 50 IDAA O=CN[C@@H](N1CCN([C@H](NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl 22458060 RROQIUMZODEXOR-YUMQZZPRSA-N 434.966 1.489 0 50 IDAA biogenic,in-vitro CCOC(=O)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 247952453 KSXPGDMDBZILQH-HRMOJPLVSA-N 433.464 1.589 0 50 IDAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)C1CCOCC1 1857708699 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O=C(CN1CCN(S(=O)(=O)N2CCCCC2)CC1)Nc1ccc(Br)cc1 36051247 UDVJHGMHEFDERU-UHFFFAOYSA-N 445.383 1.736 0 50 IDAA Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc([S@@](=O)C(F)(F)F)cc1 38469891 QWKYIPKCLAUFCM-PMERELPUSA-N 441.387 1.953 0 50 IDAA in-vitro COc1cccc(CNC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCCC3)c1 169764021 CGAZGBLRARNYPB-UHFFFAOYSA-N 439.472 1.420 0 50 IDAA COC(=O)[C@@]12C[C@]3(C(=O)OC)[C@@H]4[C@@H]([C@@H]5[C@@H]1[C@]1(CCC(=O)O1)C[C@H]53)[C@@H]2C[C@]41CCC(=O)O1 257357925 QUPYCPXBIYTYNR-LKSOAJLYSA-N 430.453 1.392 0 50 IDAA O=S(=O)(N1CCOCC1)N1CCN(C2CCN(c3ccc(F)c(F)c3)CC2)CC1 1506409412 GYEVWCOJQAYTNI-UHFFFAOYSA-N 430.521 1.128 0 50 IDAA Cc1c(C(=O)N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CC3)C2)ccn1C 1857699914 DFRAROAMRPXYEB-LJFZDNNRSA-N 428.577 1.945 0 50 IDAA Cc1cc(C(=O)N2C[C@@H](NC(=O)CC[C@H]3NC(=O)NC3=O)C3(CCOCC3)C2)sc1C 1875334540 TXSSPNKGIAESQQ-GDBMZVCRSA-N 448.545 1.091 0 50 IDAA O=C1CC(C(=O)NC[C@@H]2CCCCN(C(=O)c3cc4c(F)cccc4[nH]3)C2)CC(=O)N1 1875360321 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TVKQQZJHFYGBPH-LJQANCHMSA-N 426.517 1.457 0 50 IDAA O=C1COc2cc(S(=O)(=O)N3CCN(Cc4cccc(Cl)c4)C(=O)C3)ccc2N1 1463339222 VDYLBAXVBILSPH-UHFFFAOYSA-N 435.889 1.704 0 50 IDAA Cc1cc(CC(=O)N2[C@H]3CC[C@@H]2CNC(=O)c2ccc(C)c(c2)OCCNC(=O)C3)on1 1857708996 YFQDCPBDBWFYPP-ZWKOTPCHSA-N 440.500 1.522 0 50 IDAA COc1ccc(-c2c(-c3oc(C)cc(=O)c3O)cnn2[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 2049513446 VUNLLRJZBNCBAP-NVXWUHKLSA-N 432.454 1.523 0 50 IDAA CN(C)S(=O)(=O)c1ccc(F)c(NS(=O)(=O)c2c(Br)cnn2C)c1 2325749106 OJVSFLGQJSHKMO-UHFFFAOYSA-N 441.304 1.373 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)[C@@]4(c5ccccc5)CCCO4)cc3C2=O)C(=O)N1 2325886940 OVOLFFVFZPSYRE-CPJSRVTESA-N 447.491 1.770 0 50 IDAA O=C(c1cnsn1)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 14530530 UZTWVMXESHAQHA-UHFFFAOYSA-N 438.513 1.454 0 50 IDAA Cc1cc(S(=O)(=O)N2CC[S@](=O)C[C@@H]2c2cnn(C)c2)ccc1Br 170613266 PGVIDZIUUIQJPF-CMJOXMDJSA-N 432.365 1.985 0 50 IDAA COc1cc(NC(=O)C(C)C)c(C(=O)O[C@@H](C)C(=O)N2CCN(C(C)=O)CC2)cc1OC 854076836 ZTUJHMOAGHDTDV-AWEZNQCLSA-N 449.504 1.534 0 50 IDAA CCn1nc(C)cc1C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857718363 GDLQXYBIRLSPOR-UHFFFAOYSA-N 426.521 1.664 0 50 IDAA CC(C)[C@H](O)c1nnc2ccc(C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cn12 2356165985 RZFNJTACXYHJTL-SFHVURJKSA-N 431.518 1.599 0 50 IDAA CC(=O)N1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)CC1 8601815 YEVWAGSGCVDOGQ-UHFFFAOYSA-N 433.921 1.902 0 50 IDAA CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1CCCCC1 13108203 FZBFDVYQRFLKAA-UHFFFAOYSA-N 437.562 1.654 0 50 IDAA Cn1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N3C2)c(-c2ccccc2)n1 14541141 ZGKUGESNPJKKLP-BVSLBCMMSA-N 445.523 1.593 0 50 IDAA C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@@H]4CCCO4)CC3)c2C(N)=O)C1 17099127 WZQXNUSHHAGRFD-HIFRSBDPSA-N 434.562 1.234 0 50 IDAA O=C1NCCN(C(=O)c2ccc(-n3cncn3)nc2)[C@H]1c1ccc(Br)cc1 478578147 CJLGFCKXGQKFMI-INIZCTEOSA-N 427.262 1.738 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)OCC4CC5(CCO5)C4)cc3C2=O)C(=O)N1 2325900662 DUYQFHKZQOBPPH-XKZIZAOGSA-N 427.457 1.243 0 50 IDAA NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 13544959 NBGIVYLNVPEPFY-UHFFFAOYSA-N 440.572 1.927 0 50 IDAA CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NC(CO)CO 27638972 YRUGYYZQISUWGN-AVMYJHFGSA-N 425.566 1.636 0 50 IDAA in-vitro CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245310413 JCKOUAWEMPKIAT-CENDIDJXSA-N 440.470 1.862 0 50 IDAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)c1ccncc1 1857708606 CFOIULNUSNZMOL-DLBZAZTESA-N 426.448 1.523 0 50 IDAA CN(CC(=O)N1CC=C[C@@H](NC(=O)[C@@H]2Cc3ccccc3O2)C1)C(=O)c1cccs1 1875338536 AZAZLNJMNUBKJA-AEFFLSMTSA-N 425.510 1.707 0 50 IDAA CCN1CCO[C@H](CNC(=O)c2ccc(-n3cc(C[C@@H](C(=O)O)C4CC4)nn3)cc2)C1 1875355736 OOJCWVCDLSMTLV-WOJBJXKFSA-N 427.505 1.371 0 50 IDAA O=C1Nc2ccccc2OC[C@H]1NC(=O)[C@H]1CCCN1C(=O)Cc1cn2ccsc2n1 2325861208 ITVSTZFOKKWMBK-HZPDHXFCSA-N 439.497 1.445 0 50 IDAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccn(Cc4ccccc4F)n3)C2)cn1 2806487 BNSKGFQNJSLLPJ-INIZCTEOSA-N 446.508 1.843 0 50 IDAA CCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 4536973 IDHICUTZYMBRBG-MOPGFXCFSA-N 447.532 1.998 0 50 IDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@@H]2CCOC2)C1 14744160 HQNDXBPSBXAKOF-RTWAWAEBSA-N 445.560 1.190 0 50 IDAA COc1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1OC 14880514 WKNJKKABQQEAKZ-IBGZPJMESA-N 437.566 1.600 0 50 IDAA O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br 15879993 NTHFLAJGWUVSIW-UHFFFAOYSA-N 429.292 1.993 0 50 IDAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2c(C)n[nH]c2C)cc(OC)c1 20784527 PMJFNMPPXVDGEK-FQEVSTJZSA-N 429.521 1.393 0 50 IDAA COC(=O)c1cn(-c2cccc(NC(=O)N3CCN(c4nc(C)ns4)CC3)c2)nn1 253415618 DELCYAGKKDKMPS-UHFFFAOYSA-N 428.478 1.568 0 50 IDAA COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)CN3CCN(C)C(=O)C3)c2C)c1 444301352 DNBVVNVZPVFYIB-HXUWFJFHSA-N 441.532 1.172 0 50 IDAA CNC(=O)c1nn(CN2CCc3c(cccc3N3CCOC3=O)C2)c(=O)c2ccccc12 743380227 WUMUVHYXDRPOHS-UHFFFAOYSA-N 433.468 1.729 0 50 IDAA Cc1ccccc1S(=O)(=O)N1C[C@@H]2CN(C(=O)c3cnsc3)C[C@@]2(CN(C)C)C1 1772811285 SSBPZNKTHZXTKB-PXNSSMCTSA-N 434.587 1.776 0 50 IDAA COC(=O)c1c(CC=C(C)C)c(O)c2ccccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1775964499 IQOUOKGRYANMMW-AUJACXKFSA-N 448.468 1.019 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1 1857687036 IRNKTESOIYLSPF-ZRGWGRIASA-N 444.502 1.653 0 50 IDAA COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CC[C@@](CO)(CCO)C1 1875342243 GJKGOAQBZWMWHX-XMMPIXPASA-N 438.480 1.698 0 50 IDAA COc1ccc([C@@H]2[C@@H](C(=O)NCCn3nnc4ccccc43)OCC(=O)N2C2CC2)cc1 1940197777 PUZYWMZADLZURF-YADHBBJMSA-N 435.484 1.687 0 50 IDAA COCc1c(C(=O)N2CCC[S@](=O)(=NC(=O)c3cnn(C)n3)CC2)oc2ccccc12 2332238823 NJRRMTFWJPDBHY-WJOKGBTCSA-N 445.501 1.862 0 50 IDAA O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(CN2CCC[C@@H](O)C2)[nH]c1=O 14881806 WXDXDUZMPPEVKE-LJQANCHMSA-N 432.565 1.097 0 50 IDAA CCCN(C(=O)CCNS(=O)(=O)c1ccc(OC)c(OC)c1)[C@H](CC)C(=O)OCC 170611569 KUIZSEYJCCXMDD-MRXNPFEDSA-N 444.550 1.953 0 50 IDAA CC(C)C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 238900032 HUYQJPSECCTJSR-LFYPYMNQSA-N 431.514 1.494 0 50 IDAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1nc2ccccc2[nH]1 299789865 AELWMHSNIQZVCT-GOSISDBHSA-N 425.533 1.642 0 50 IDAA CCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2CN2CC[C@H](O)C2)c1=O 782055205 DNMRMKMFUCLLCP-IBGZPJMESA-N 436.512 1.066 0 50 IDAA O=S(=O)(NC[C@H]1[C@H]2CN(c3ccc(Cl)cn3)C[C@]23CC[C@H]1O3)C1CCOCC1 1875240955 KZWUODDNSLWKJK-DODZYUBVSA-N 427.954 1.817 0 50 IDAA O=C(NC[C@H](O)CN1C(=O)c2ccccc2C1=O)[C@H](OC1CCOCC1)c1ccccc1 2325707613 TWKNRPRJNQUAAO-LAUBAEHRSA-N 438.480 1.697 0 50 IDAA COC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1[C@@H](C(=O)OC)CC2 622386 QPUZTCGJHZZWGE-LBPRGKRZSA-N 442.449 1.972 0 50 IDAA CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1 19727680 QCFSPJNDJZISHZ-AWEZNQCLSA-N 430.368 1.624 0 50 IDAA Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccccc2Cl)n(C)c1=O 19944097 XNPMREHCTCLFMU-UHFFFAOYSA-N 446.939 1.270 0 50 IDAA COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 20614242 YXPOEOIWDKFUHO-LJQANCHMSA-N 440.500 1.467 0 50 IDAA CC(=O)OC[C@H]1O[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 34175393 XDMACMMTPGFUCZ-ADAARDCZSA-N 438.429 1.286 0 50 IDAA O=C(NCC1CC1)[C@@H]1CCCN(CC2(CN3CCC[C@@H](C(=O)NCC4CC4)C3)COC2)C1 229906900 ODJIDGNALLTFAK-FGZHOGPDSA-N 446.636 1.479 0 50 IDAA COc1cc2c(cc1OC)C1(CCN(C(=O)COc3ccc4nncn4n3)CC1)OCC2 1704305075 OTZVQIMMJZMVRW-UHFFFAOYSA-N 439.472 1.611 0 50 IDAA CS(=O)(=O)c1ccc(N2C[C@@H]3[C@H](CNC(=O)c4cccs4)[C@H]4CC[C@]3(C2)O4)nc1 1857727597 VTVHORGPMIFKRX-QCBUCWTNSA-N 433.555 1.960 0 50 IDAA O=C(Cc1c(O)ncnc1O)NCC[C@@H]1c2ccccc2CCN1C(=O)c1ccnc(O)c1 1875360135 ZROKHBDILFTUAX-GOSISDBHSA-N 449.467 1.477 0 50 IDAA CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 687854 AZMFQNZUKZXLIQ-UHFFFAOYSA-N 433.914 1.270 0 50 IDAA COc1cccc(C(=O)NCCn2cc(C(=O)NCc3ccccc3F)nn2)c1OC 14950647 AYIAYLXKMFHBSX-UHFFFAOYSA-N 427.436 1.794 0 50 IDAA COc1ccc(CN(C)Cc2c(C)n[nH]c2C)cc1OC[C@@H](O)CN1CCN(C)CC1 19744681 XHBLXODDSPVWEN-FQEVSTJZSA-N 431.581 1.654 0 50 IDAA C[C@@]1(c2cccc(CNC(=O)CCC(=O)N3CC(=O)Nc4ccccc43)c2)NC(=O)NC1=O 1322278785 IFJKYZQKHJVYIB-QHCPKHFHSA-N 449.467 1.123 0 50 IDAA C[C@H]1[C@H](NC(=O)c2ccsc2Cl)[C@H](C)CCN1C(=O)CN1C(=O)C(=O)N(C)C1=O 1875328349 MYRSZDXLSXAMMS-GBIKHYSHSA-N 440.909 1.177 0 50 IDAA COC(=O)[C@@H]1CN(C(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)Cc2ccc(OC)cc21 1875343437 IPNVTDUBDOWGSP-RTWAWAEBSA-N 426.469 1.747 0 50 IDAA COc1ccc(Cl)c(Cn2c(NC[C@@H]3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)c1 1067363 BGXGYWNAPXYVHR-AWEZNQCLSA-N 433.896 1.735 0 50 IDAA CCn1ncc(Cl)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 2732821 XDMDNKXNHBDDAH-CYBMUJFWSA-N 428.946 1.315 0 50 IDAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@@H]2CCCCCN2C)CCO3)CC1 12131408 URUGAWOKNYAXSX-QFIPXVFZSA-N 428.577 1.946 0 50 IDAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cccc(OC)c1)c(=O)n2C 12427946 XTZMAZMEIMJSIZ-UHFFFAOYSA-N 438.440 1.407 0 50 IDAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCN(c3ccccn3)CC2)cc1 16347224 STBIXQTVCIFCRE-GOSISDBHSA-N 428.514 1.419 0 50 IDAA CCN1C(=O)[C@@H](NC(=O)C(=O)NC[C@@H]2CCCN2CC)c2cc(Br)ccc21 139086327 PLBGGYHBAOLZIC-BBRMVZONSA-N 437.338 1.573 0 50 IDAA CCOc1ccc(Cc2cc([C@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 204926170 MCIACXAZCBVDEE-ITBHCLRTSA-N 436.888 1.357 0 50 IDAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCc1ccccc1CN1CCC(O)CC1 221831537 ZAZXVYKGJOKJDT-JAXLGGSGSA-N 446.617 1.985 0 50 IDAA COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@@H]([C@]3(C)NC(=O)NC3=O)C2)C(C)C)cc1 240756973 HVSCCXLPZWQVBW-ZWWNWMABSA-N 430.505 1.286 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCCN=c2ccc(C)c[nH]2)C1 1857693641 FXLSEOMGDGLAKN-OTNCWRBYSA-N 443.636 1.943 0 50 IDAA N=c1[nH]cc(C(=O)N2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)s1 1857700031 JROUTVQRLFEBKH-INIZCTEOSA-N 434.493 1.606 0 50 IDAA O=C1CC[C@@H](N2Cc3c(cccc3-n3cc(CO[C@H]4CCCCO4)nn3)C2=O)C(=O)N1 1875356546 PWVFNRJOAIANRW-MJGOQNOKSA-N 425.445 1.072 0 50 IDAA CC[C@@H]1[C@H](C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)C[C@@H]2CNCC(=O)N21 2356143726 UMIRYUMFIBXEOU-YFVAEKQCSA-N 427.545 1.685 0 50 IDAA O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1 16651072 GZSKILMQKNVLBW-UHFFFAOYSA-N 443.569 1.989 0 50 IDAA O=C1CN(C(=O)c2ccc(CNC(=O)NC3CCC4(CCOCC4)CC3)cc2)CCN1 437475088 SMLFDUIFIHZDRC-UHFFFAOYSA-N 428.533 1.797 0 50 IDAA O=C(O)[C@H](c1cccc(-c2ccccc2)c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 1506426952 KHUMPXWBYGJORV-NRFANRHFSA-N 445.541 1.674 0 50 IDAA O=C(N[C@@H]1CN2CCCC[C@]2(C(=O)NCCc2nc3ccccc3[nH]2)C1)[C@H]1CCCO1 1857689845 MKFUMFUEGAPKJE-XKDCRVNJSA-N 425.533 1.514 0 50 IDAA CC(C)CC(=O)N[C@H](CC(N)=O)C(=O)N1CC(Oc2ccc(Br)cc2)C1 1875348083 WKXCYPUSBJZEKY-OAHLLOKOSA-N 426.311 1.445 0 50 IDAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1 1095632 DQIYGDCLQGKCPR-UHFFFAOYSA-N 447.513 1.427 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(Cc2nccn2C)C(C)C)cc1 12301328 GYOKJJOQZFKIME-HXUWFJFHSA-N 427.549 1.947 0 50 IDAA COc1ncccc1C(=O)N1CCc2nnc([C@@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1 14986816 FIODKAYXKYATGW-YJBOKZPZSA-N 442.520 1.230 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 17097917 DGACCWGMFMGHBH-UHFFFAOYSA-N 432.470 1.669 0 50 IDAA CCCOc1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 18250503 BUTKIIHKPHFLGY-LJQANCHMSA-N 431.514 1.587 0 50 IDAA COc1cccc2c1C1(CCN(C(=O)c3cn(C[C@@H]4CCCNC4)nn3)CC1)OCC2 1704299887 UHPBNPZUQCGCEY-QGZVFWFLSA-N 425.533 1.991 0 50 IDAA CCC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCc3ccon3)[C@@H]2c2ccc(OC)cc2)C1 1857705947 BXCHBNWJCLKGQB-MDKPJZGXSA-N 426.473 1.510 0 50 IDAA O=C(Cn1cncn1)N=[S@]1(=O)CCCN(C(=O)c2cccc([C@@H]3CCOC3)c2)CC1 2332239034 UMUUZSSCYSMHIO-JJCDCTGGSA-N 431.518 1.323 0 50 IDAA COCCN1C(=O)C[C@@](CC(=O)N(C)CCc2ccccn2)(c2ccccc2OC)C1=O 11782786 NGCUHBJGFCLFRB-DEOSSOPVSA-N 439.512 1.825 0 50 IDAA O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4ccc(F)cc4)c3)C[C@H]12 14541914 PXDXEHGPFZWWJA-FCHUYYIVSA-N 433.487 1.765 0 50 IDAA COc1ccccc1C(c1c(N)nc(N(C)C)nc1O)c1c(N)nc(N(C)C)nc1O 253536213 JUBUAGGLLPOOMX-UHFFFAOYSA-N 426.481 1.163 0 50 IDAA CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1857777424 OBNBHYQEYRONSE-SXYSDOLCSA-N 438.429 1.457 0 50 IDAA O=C(N[C@@H]1COCCN(C(=O)c2csc3nnsc23)C1)[C@H]1CSCCS1 1875345545 BCJFYHMDWDIBIB-GXSJLCMTSA-N 430.602 1.559 0 50 IDAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 9934070 FNOJPYKFMIWEBV-LJQANCHMSA-N 437.500 1.724 0 50 IDAA Cn1nnnc1SCCNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 14981035 VFSDZQCLFGWBTB-UHFFFAOYSA-N 430.534 1.512 0 50 IDAA Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1 72437321 RMISRMBNEVWZNP-UHFFFAOYSA-N 434.541 1.187 0 50 IDAA COc1ccc(CNC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCC3)cc1 169763914 CWRVFAGDGBYLAD-UHFFFAOYSA-N 425.445 1.030 0 50 IDAA COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1C 248318843 PEIJFJBVRAJPFY-RRFJBIMHSA-N 430.457 1.874 0 50 IDAA O=C(/C=C/c1nc2ccccc2s1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 952980393 PJLBQHDOKJITHF-VOTSOKGWSA-N 436.559 1.421 0 50 IDAA O=C1NCCCN(C(=O)c2cc[nH]c2)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 1875240073 HMUUTXBNWILIMS-JVFUWBCBSA-N 447.539 1.703 0 50 IDAA Cc1nc(O)cc(C(=O)N2CC[C@H]([C@H]3CCCN3C(=O)c3cc(C)c4[nH]nnc4c3)C2)n1 1875360179 AMUMVLVNYFYPGE-KBXCAEBGSA-N 435.488 1.837 0 50 IDAA CC(C)NC(=O)c1cn([C@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)nn1 19853865 ZBHJCHQYOMLLRM-INIZCTEOSA-N 428.518 1.990 0 50 IDAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(CC2CC2)CC1 253430430 WKNCCKIVSCLQAL-KRWDZBQOSA-N 427.954 1.284 0 50 IDAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)[C@@H]1C[C@]12CCOC2)c1ccc2c(c1)CCNC2=O 1875360067 YDWGMHOTYLAAIJ-KHOMTPLRSA-N 437.540 1.900 0 50 IDAA C[C@@H](c1ccon1)N(C)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 12161293 WQTQCAHZWXJGCE-OYHNWAKOSA-N 430.480 1.982 0 50 IDAA Cc1ccc(C)c(S(=O)(=O)N2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)c1 14539154 MAXPMJAJFJFTGD-RBUKOAKNSA-N 433.574 1.974 0 50 IDAA Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 18825342 CTNPALGJUAXMMC-HKJBKDEOSA-N 442.491 1.686 0 50 IDAA Cc1[nH]c(=O)[nH]c(=O)c1CSCC(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1 22239193 QJOQMPMWERUHIZ-UHFFFAOYSA-N 446.510 1.910 0 50 IDAA COc1ccc(N2C(=O)[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)N=C2O)cc1 252571479 XZZZKPCGXQJBQF-RVKKMQEKSA-N 436.468 1.522 0 50 IDAA COc1ccc(S(=O)(=O)NC2CCN(C3CCS(=O)(=O)CC3)CC2)cc1Cl 1506397781 HDEKHRKUJWTUPD-UHFFFAOYSA-N 436.983 1.669 0 50 IDAA CN(Cc1cccc(CNC(=O)[C@@H]2CCCc3ncnn32)c1)C(=O)[C@@H]1CCCC[C@H]1O 1875332993 UJCLMDAGHVLDFN-HSALFYBXSA-N 425.533 1.981 0 50 IDAA C[C@]1(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@H]2Cc3ccccc3O2)CCNC(=O)C1 1875343968 AJAAQDBEXTXBCC-HWZPKBPFSA-N 433.508 1.805 0 50 IDAA O=C(C[C@@H]1CC(=O)NC1=O)NC[C@H]1CN(C(=O)c2cccc3nonc23)Cc2ccccc21 1875360148 ZXXXAEIWPWGBQN-CABCVRRESA-N 447.451 1.131 0 50 IDAA O=C(Nc1ccccc1)c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 1115965 MIYOWJCOSDRTJG-UHFFFAOYSA-N 431.514 1.796 0 50 IDAA O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)CN1Cc1ccccc1 9245433 NFSCCALCOCGJOR-QGZVFWFLSA-N 433.555 1.630 0 50 IDAA COCC(=O)Nc1cnn(-c2ccc(C(=O)NCc3ccccc3-n3cncn3)cc2)c1 12167079 KSPGDXPJFXUUCG-UHFFFAOYSA-N 431.456 1.968 0 50 IDAA COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)CN1CCC(O)CC1 12191800 GWKVVWBRDFNIDQ-QFIPXVFZSA-N 446.592 1.837 0 50 IDAA CSc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N3C2)c1 14539331 VIQCSOOBGKRAPK-IPELMVKDSA-N 440.525 1.946 0 50 IDAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(CCC(N)=O)CC2 14742190 SZLOIDIMPFMEJA-UHFFFAOYSA-N 432.521 1.206 0 50 IDAA COC(=O)c1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2ccc(C)cc2)cc1 14985957 PPXQERCBMASCPH-RTWAWAEBSA-N 434.500 1.900 0 50 IDAA CC(C)(C)c1ccc(S(=O)(=O)NCCCn2cc(C(=O)N3CCOCC3)nn2)cc1 15001919 MQBPEFJAZAIWKD-UHFFFAOYSA-N 435.550 1.417 0 50 IDAA CSc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)N1CCCCC1 16648059 SYWCTADXQAOTLL-UHFFFAOYSA-N 425.576 1.921 0 50 IDAA COc1ccccc1OC[C@H](O)CN1CCN(C[C@@H](O)COc2ccccc2OC)CC1 19913294 SBVOXBJBJCUZFP-WOJBJXKFSA-N 446.544 1.501 0 50 IDAA in-vitro O=C1CCC(C(=O)N2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)=NN1 20782762 YSYDWULLXNVBOI-HXUWFJFHSA-N 439.560 1.616 0 50 IDAA CCOC(=O)C1=C(O)[C@H](C(=O)OCC)[C@@H]2C(C(=O)OCC)=C(O)[C@H](C(=O)OCC)[C@@H]12 101092822 WVVBBPFQBUNSER-ZHSDAYTOSA-N 426.418 1.355 0 50 IDAA CCOC(=O)c1cn(-c2nc(N)c(F)cc2F)c2cc(N3CC(O)C3)c(F)cc2c1=O 261508305 RGDIERBYGBKOBA-UHFFFAOYSA-N 434.374 1.743 0 50 IDAA O=C1N[C@@H](CCC(=O)N2CCC[C@H](c3nnc4ccccn34)C2)C(=O)Nc2ccccc21 263586595 WAPOQUUJESQJHV-YJBOKZPZSA-N 432.484 1.966 0 50 IDAA biogenic CCN1C(=O)CO[C@H](C(=O)N2CCN(c3cccc4nc(O)[nH]c34)CC2)[C@H]1c1ccccc1 1875320333 PJNGAEOWYFQXEG-YADHBBJMSA-N 449.511 1.906 0 50 IDAA CCc1nc(CC(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)COC)CCO3)cs1 2332238338 MCDKQUXSQOAYQI-CSTZBNTFSA-N 443.591 1.717 0 50 IDAA CCOc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(OCC)cc2)cc1 2882175 IYEKBKVYTRMDOZ-UHFFFAOYSA-N 428.532 1.741 0 50 IDAA O=C(NC1(c2nnn[nH]2)CC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 170605837 YNPMIKJFBOORHK-UHFFFAOYSA-N 430.515 1.427 0 50 IDAA CCC(=O)NCc1cc(S(=O)(=O)NCc2nc(-c3ccncc3)no2)ccc1OC 170687092 RQPYUJHPFNSLSU-UHFFFAOYSA-N 431.474 1.645 0 50 IDAA O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCC[C@H]1c1nc(O)n[nH]1 328592077 WCARTRABIFRKLR-BBRMVZONSA-N 437.497 1.804 0 50 IDAA COc1cc(C(=O)NCc2c3c(c(O)c4c2OCO4)C(=O)N(C)CC3)cc2c1OCCO2 824588410 IYOXMWTXKPXMMT-UHFFFAOYSA-N 442.424 1.459 0 50 IDAA biogenic CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)COCCCn2cc(-c3cc(C(C)C)no3)nn2)C1 1875353996 NKJDUPFOIHFUME-PBHICJAKSA-N 435.481 1.554 0 50 IDAA O=C1CC[C@H](N2Cc3cc(-n4cc([C@@H](O)Cc5ccccc5)nn4)ccc3C2=O)C(=O)N1 1875355408 JORYDCUUMIFFQL-PMACEKPBSA-N 431.452 1.304 0 50 IDAA CCc1[nH]nc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c1C 1940194989 HAQZANYNTGMKRL-UHFFFAOYSA-N 426.521 1.733 0 50 IDAA CO[C@]1(C(F)(F)F)C[C@H](C(=O)Nc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C1 2325896092 QUPRXEPTGJLEQS-LCCAYYTGSA-N 439.390 1.744 0 50 IDAA CCN(CC)C[C@H](O)COc1cc(CN2CCN(c3ncccn3)CC2)ccc1OC 12302706 TWXOXXFXRFYRIL-FQEVSTJZSA-N 429.565 1.889 0 50 IDAA CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 14742354 IKMXZNUOPGEPEG-HNNXBMFYSA-N 430.505 1.198 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCN2CCCc3ccccc32)c1 19146214 GJMQSAIGJOSKLY-HSZRJFAPSA-N 436.556 1.955 0 50 IDAA CC(C)N(CCOCCNC(=O)c1ccnc(N(C)C)c1)C(=O)c1ccnc(N(C)C)c1 170607628 ZPUWFPKMYPVECU-UHFFFAOYSA-N 442.564 1.906 0 50 IDAA Cc1cc(C)nc(N2CCC[C@H](C(=O)Nc3cc(C)nn3[C@H]3CCS(=O)(=O)C3)C2)n1 230186699 AVMWBNSUSDSIQY-IRXDYDNUSA-N 432.550 1.813 0 50 IDAA CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1cccs1)N1[C@H]3C(=O)N(C)C(=O)[C@H]3[C@@H](c3cccs3)N21 238936939 SPHHDFIPWOIWAC-UGYDUONOSA-N 442.522 1.105 0 50 IDAA COc1ccc2c(c1)OCCN2C(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325895693 GTJQNGZBWZEFII-GOSISDBHSA-N 435.436 1.495 0 50 IDAA COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1 2902398 QDFVGODRQZAPCS-UHFFFAOYSA-N 427.442 1.966 0 50 IDAA COc1ccc(OCC(=O)NCCn2cc(C(=O)Nc3ccccc3OC)nn2)cc1 11787436 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CLVJCOAIKTVJLI-LJQANCHMSA-N 434.452 1.972 0 50 IDAA O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC[C@@H]2CCCO2)o1 9673894 BTYZDLMPIYMJEP-AWEZNQCLSA-N 440.909 1.806 0 50 IDAA CN1CCN(c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)CC1 67614206 NEUJWFOIHZRNOF-UHFFFAOYSA-N 431.562 1.933 0 50 IDAA COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 101391470 WZRCDLPEIZROLC-BZDHPDOMSA-N 443.408 1.163 0 50 IDAA Cc1nc(-c2nccn2C[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)cn1C 1857721326 KFLSHUFIVHSVJY-FQEVSTJZSA-N 426.565 1.941 0 50 IDAA O=C(O)c1cncc(-n2cc([C@@H](C[C@@H]3CCCO3)NC(=O)c3cncc(F)c3)nn2)c1 1875325491 ZJXGKRGZXIEHMJ-DLBZAZTESA-N 426.408 1.935 0 50 IDAA CCN1C[C@H](C(=O)N2CCCCC[C@H](NC(=O)[C@H]3CCC[C@@H](C(N)=O)C3)C2)CCC1=O 2325863960 BEUCCZMUPOLACP-HCXYKTFWSA-N 434.581 1.424 0 50 IDAA COCC(=O)N[C@@H]1CCOC2(CCS(=O)(=NC(=O)c3ccc4nnc(C)n4c3)CC2)C1 2332238303 KMRLIMIJSBITJO-BJZWPQBYSA-N 449.533 1.120 0 50 IDAA COC(=O)[C@H](C)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)N1CCOCC1 12383375 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XSGQSKZQZXDUJQ-NCOADZHNSA-N 426.425 1.616 0 50 IDAA CC(C)[C@H](O)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 485198099 PEBIJWVABJNCTM-AWEZNQCLSA-N 439.759 1.952 0 50 IDAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F)N1CCO[C@@H](c2nn[nH]n2)C1 732090320 VATBTNSASWNCLU-GYIHYUDTSA-N 446.458 1.851 0 50 IDAA Cc1ccc(CNC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)s1 2325887179 XGVVDGFMDSNJHA-KRWDZBQOSA-N 426.498 1.817 0 50 IDAA COc1ccc(OC[C@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)[nH]c(=O)n3C)cc1 629418 BNRHZAXVXKOASA-CYBMUJFWSA-N 441.444 1.077 0 50 IDAA Cc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(=O)n(-c2ccccc2)n1C 639901 FGUAFMOQSCSFSL-UHFFFAOYSA-N 426.454 1.268 0 50 IDAA C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O 5707379 ZMQRJWIYMXZORG-DSWNLJKISA-N 430.390 1.055 0 50 IDAA biogenic,in-man CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCN(C)CC3)c2n1C 12157245 OHYGLBDNSPZEMN-UHFFFAOYSA-N 436.582 1.378 0 50 IDAA CO[C@H]1CCCN(C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)C1 12315831 WXOYIOLWFPQEGK-IBGZPJMESA-N 425.551 1.587 0 50 IDAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccn1)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccccn3)C(=O)[C@@H]21 240128353 IQFRIXZUBQWFGI-LHLWAZSGSA-N 426.432 1.450 0 50 IDAA COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 248104303 KSQBJQBUSNNORM-YCFYUYSTSA-N 447.491 1.589 0 50 IDAA C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 252019043 XKLVJEDXEYQMDS-TXYREYLJSA-N 432.480 1.434 0 50 IDAA Cc1nc2c3c(F)cccc3nn2c(O)c1CCC(=O)N1CCN(S(C)(=O)=O)CC1 252550542 SRLWHHIWGUQKMB-UHFFFAOYSA-N 435.481 1.072 0 50 IDAA COCCNCCNC(=O)N1CC[C@@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1 1775960625 WROZUUUZPIPAHZ-QGZVFWFLSA-N 428.415 1.583 0 50 IDAA C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)NC1CCC(N2CCCCC2=O)CC1 1875305741 GTSQDAINPDFRIL-BUNACBEFSA-N 434.537 1.042 0 50 IDAA Cc1ccc(C(=O)N2CCC([S@@](C)(=O)=NC(=O)CCn3cnccc3=O)CC2)n1C 2332238538 BMPDTHCRPBHASD-SSEXGKCCSA-N 433.534 1.210 0 50 IDAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCNCC1=O 2356134713 YVLUQIHIXKMMFT-DEOSSOPVSA-N 428.577 1.709 0 50 IDAA CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCCC3)nn12 9430983 ICSYARZJSZDETI-GOSISDBHSA-N 436.516 1.948 0 50 IDAA COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCCCN1CCc2ccccc21 12308066 LECPITUKZJIEDD-QFIPXVFZSA-N 436.556 1.955 0 50 IDAA O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccncc2)CC1 43207362 WXDHQWPQLKGANZ-UHFFFAOYSA-N 432.531 1.104 0 50 IDAA in-vitro COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1 101391479 WZRCDLPEIZROLC-OZQHCQBDSA-N 443.408 1.163 0 50 IDAA CC(C)CN1C[C@@H]2CN(C(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)CCN2C1=O 252539877 OPNHFHHBIOCXAA-SAHWJRBASA-N 447.580 1.728 0 50 IDAA COC(=O)c1c(OC[C@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccnc1)CC2 299772149 YZMRYTHBINOZEF-IBGZPJMESA-N 440.544 1.809 0 50 IDAA O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1 828057176 IEZYDWKKHYIGPX-UHFFFAOYSA-N 436.468 1.663 0 50 IDAA Cc1cn2c(=O)cc(CN3CCCN(S(=O)(=O)N4CCCCC4)CC3)nc2s1 1506426725 IVFWPQWJLTXMRK-UHFFFAOYSA-N 425.580 1.303 0 50 IDAA COc1ccccc1-c1noc(CCC(=O)N[C@@]2(C)CC3(CCNCC3)OC[C@@H]2O)n1 1704298131 DVPQGYYGZFPFJV-UWJYYQICSA-N 430.505 1.456 0 50 IDAA Cn1ncc(Cl)c1C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857737992 MMOHIARIYORKPK-UHFFFAOYSA-N 432.912 1.526 0 50 IDAA CC(C)[C@@H](CCNC(=O)[C@H](N1C(=O)CCC1=O)C(C)(C)C)NC(=O)[C@H](F)[C@@H]1CCOC1 2325877209 MLXPDRNHQXUHAX-RGCFKVTRSA-N 441.544 1.572 0 50 IDAA O=C(O)CCC1CCN(C(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325896693 DPPMQOPEQMAIGA-KRWDZBQOSA-N 427.457 1.165 0 50 IDAA O=C1CC[C@H](N2Cc3c(OCC(=O)Nc4cccc(C(=O)O)c4)cccc3C2=O)C(=O)N1 2325897507 YIHYUFFSNIEQPM-INIZCTEOSA-N 437.408 1.163 0 50 IDAA C[C@H](CS(C)(=O)=O)C(=O)N1CCC([S@@](C)(=O)=NC(=O)CCc2cscn2)CC1 2332238472 AOYSWISJUFPUCP-DBDZUICISA-N 449.620 1.372 0 50 IDAA COc1cc(C(=O)N2CCC[S@@](=O)(=NC(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)cc(OC)c1C 2332238839 NVKBQGBMPAAIRP-QCQBQBTPSA-N 436.530 1.745 0 50 IDAA CCc1ccc(OC[C@H](O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 626147 SLRLCVJJVUFMSH-GFCCVEGCSA-N 437.294 1.199 0 50 IDAA CCOC(=O)c1cnc(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nc1N 2876186 RXMGRVFLJKLCLC-UHFFFAOYSA-N 448.457 1.540 0 50 IDAA COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](n3cc(C(=O)NC(C)C)nn3)C2)c1 12041270 KPMODHHGITWZGY-CQSZACIVSA-N 437.522 1.459 0 50 IDAA C[C@@H]1C(=O)Nc2cc(C(=O)N(C)S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2N1C 750682531 IBJRGWOOIXJUPX-GFCCVEGCSA-N 431.470 1.696 0 50 IDAA CCc1sc(=N)[nH]c1C(=O)N1C[C@]23CCC[C@]2(CN(C(=O)CSc2nc[nH]n2)C3)C1 1875330238 UCGWIZYVMXUHCI-KDURUIRLSA-N 447.590 1.483 0 50 IDAA CC(C)n1cc(C(C)(C)NC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 2325896339 WONYHZPDKSKCPG-MRXNPFEDSA-N 438.488 1.285 0 50 IDAA Cn1cc([C@@H]2CCCCN2C(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1 2325897977 OJOJXHHTFUKBKR-ZWKOTPCHSA-N 449.467 1.189 0 50 IDAA COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)[C@@H](C)CS3(=O)=O)c2)CC1 11859429 LOZXGUAMYAZUTE-INIZCTEOSA-N 443.525 1.970 0 50 IDAA COc1cccc([C@]2(CC(=O)N3CCC[C@@H](OC)C3)CC(=O)N(CCN(C)C)C2=O)c1 11911503 KSHJFJQANMGBSR-XXBNENTESA-N 431.533 1.281 0 50 IDAA CCOC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCN(C(=O)OCC)C2 19758132 HMKTZHRLCVTWAU-UHFFFAOYSA-N 425.507 1.710 0 50 IDAA CCN(CCn1cccn1)C(=O)C[C@H]1C(O)=NCCN1Cc1cccc(OC)c1OC 82056133 PTBIYQCGAVNMIS-SFHVURJKSA-N 429.521 1.980 0 50 IDAA COc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)cc1=O 253402945 GUONJZGNEOJYOK-UHFFFAOYSA-N 439.921 1.352 0 50 IDAA COc1ccc([C@@H](CC(=O)NCCNC(C)=O)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585209 GHVWNTJKAOBQQI-OAHLLOKOSA-N 448.472 1.454 0 50 IDAA biogenic COC(=O)[C@@H]1[C@H]2CN(C(=O)[C@@H]3CC(=O)N(c4nnc(Cc5ccccc5)s4)C3)C[C@H]21 1857724951 GSEDERWLCFEVGR-BSXFFOKHSA-N 426.498 1.359 0 50 IDAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CC[C@@H](c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325897489 XZENNYBBUMQDQK-XLIONFOSSA-N 447.491 1.843 0 50 IDAA Cn1c(NC(=O)CSc2nnc(Cc3cccc4ccccc34)o2)cc(=O)n(C)c1=O 1141074 PJCBQBHCEOJYGM-UHFFFAOYSA-N 437.481 1.942 0 50 IDAA CN(C(=O)CNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 2986031 JXKDAVFNKVWTKS-UHFFFAOYSA-N 430.258 1.824 0 50 IDAA COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(C(=O)[C@H]2CCCO2)CC1 9266560 ZSNRCYYBLBOJPS-OAHLLOKOSA-N 437.518 1.510 0 50 IDAA COc1cc(CNCCN2CCNC2=O)ccc1OC[C@H](O)CN1CCCCCCC1 12385468 FDJRVYZROWTGFJ-HXUWFJFHSA-N 434.581 1.816 0 50 IDAA COc1ccc(C(=O)NCCN2CCOCC2)cc1S(=O)(=O)N1CCCCCC1 13581713 OGPQQOMMWADDFU-UHFFFAOYSA-N 425.551 1.322 0 50 IDAA O=C1CC[C@@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3ccncc3)C2)N1 14732327 JSNCCVJNVQWIAN-RTWAWAEBSA-N 436.512 1.159 0 50 IDAA CC(C)CN1C[C@@H](C(=O)NCCN2CCOCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)C1 14750403 AZOCOIICLCZISW-RBUKOAKNSA-N 434.556 1.807 0 50 IDAA Cc1cc(Cl)ccc1OCC(=O)NCCCn1cc(C(=O)N2CCN(C)CC2)nn1 14980150 SVNIRPUQTZIKBZ-UHFFFAOYSA-N 434.928 1.213 0 50 IDAA C[C@H]1CN(c2ccc(NC(=O)N3CCC[C@@H](NS(C)(=O)=O)C3)cc2F)C[C@@H](C)O1 229762288 KTSVMSVSZGQXEU-IJEWVQPXSA-N 428.530 1.985 0 50 IDAA CC(=O)N[C@@H]1[C@H](Oc2cccc(C)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245225745 LERJREBRRWXADA-XDWAVFMPSA-N 437.445 1.030 0 50 IDAA O=C(N[C@@H]1COCCN(C(=O)c2csc3nnsc23)C1)[C@@H]1CSCCS1 1875345548 BCJFYHMDWDIBIB-ONGXEEELSA-N 430.602 1.559 0 50 IDAA Cn1cc(CN2C[C@H](OCc3ccncc3)CN(C(=O)Cc3cccs3)CC2=O)cn1 14531735 WGDHXUQHCMGCKC-IBGZPJMESA-N 439.541 1.876 0 50 IDAA O=C(c1coc(CN2CCN(c3ncccn3)CC2)n1)N1CCN(c2ccccc2)C(=O)C1 55053616 ORQXYIJORPESER-UHFFFAOYSA-N 447.499 1.276 0 50 IDAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](C(=O)O)C(C)C)cc1O2 206212756 IXVVXZNKMSZAKG-HXUWFJFHSA-N 432.473 1.637 0 50 IDAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(C2CCC2)CC1 242273822 YGBWMRAGSSPGIA-KRWDZBQOSA-N 427.954 1.426 0 50 IDAA O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@H](CO)Cc1ccccc1 252572360 ZBPMHAWLHCGERF-ZWKOTPCHSA-N 439.468 1.540 0 50 IDAA CN(C[C@@H](O)COCc1ccccc1)c1ncc(C(=O)N2CCC[C@H]2C(N)=O)cc1Cl 1875262439 BVOLQZUNDHDYNZ-MJGOQNOKSA-N 446.935 1.839 0 50 IDAA O=C(O)c1ccc(-n2cc(C[C@@H](C(=O)NC3CN(c4ccccn4)C3)C3CC3)nn2)cc1 1875357032 YIUUIAQGDUBVMN-HXUWFJFHSA-N 432.484 1.934 0 50 IDAA COCCCNC(=O)c1nn(C)c2c1CN(C(=O)c1cnn(Cc3ccccc3)c1)CC2 14746357 QGEGGJSCNLEKHH-UHFFFAOYSA-N 436.516 1.630 0 50 IDAA COc1ccc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1 21795700 MZXQYJBFFGCYPU-UHFFFAOYSA-N 425.537 1.900 0 50 IDAA COc1cc2ncn(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)c2cc1OC 43746990 KFMHQQSBAPRORO-CABCVRRESA-N 436.468 1.221 0 50 IDAA biogenic C[C@]1(NC(=O)c2cccc(O)n2)CC2(CCN(C(=O)c3ccsc3)CC2)OC[C@@H]1O 1704335039 KABGDNAXRILERB-JXFKEZNVSA-N 431.514 1.793 0 50 IDAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1c(C)noc1C 1857710681 JXGMYLJFKCRXTD-ZWKOTPCHSA-N 440.500 1.902 0 50 IDAA CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(OCC(=O)N5CCOCC5)cc4)[C@@H]2CC(=O)N13 1857717769 XOLZXFYUQVQHPS-IMSXRSKXSA-N 443.544 1.482 0 50 IDAA COC(=O)CCNc1cnc(S(C)(=O)=O)nc1C(=O)Nc1ccc(OC)c(Cl)c1 1857800642 NLCLTQHWHMWGJH-UHFFFAOYSA-N 442.881 1.769 0 50 IDAA COC(=O)C[S@@](=O)c1ccc(-c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 1875357071 XYTHQSZZGAUMOO-WTPASJBYSA-N 440.477 1.395 0 50 IDAA O=C(c1ccc(O)cc1F)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940194709 IKAXCXUVOBPPGX-UHFFFAOYSA-N 428.464 1.984 0 50 IDAA C[C@@H](CO)N1CCCN(c2cc(N3CCCN([C@H](C)CO)CC3)c3ccncc3n2)CC1 2325724603 LTMPZAAZVCKUCV-UXHICEINSA-N 442.608 1.416 0 50 IDAA C[C@@](NC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)(C(=O)O)c1ccccc1 2325895931 MWTJMQBWIZASNL-SBUREZEXSA-N 435.436 1.177 0 50 IDAA CC(C)(C)n1ncc2c(NCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)ncnc21 2325897715 FVDYXBIMHVTFTD-KRWDZBQOSA-N 447.499 1.954 0 50 IDAA COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC 900066 WVFBUWIZDNDBDI-UHFFFAOYSA-N 447.513 1.809 0 50 IDAA COC(=O)C1CCN(Cc2ccc(OC[C@H](O)CN3CCSCC3)c(OC)c2)CC1 12075229 SVBRCWDIBUBLDM-LJQANCHMSA-N 438.590 1.869 0 50 IDAA Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](Cn3cccn3)C(C)(C)C)C2)cnn1C 13960424 DKSOAKDEESCACL-WMZOPIPTSA-N 436.582 1.557 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1)c1cccc2ccccc12 14731924 ABXNHZYBMJNHGX-WTOYTKOKSA-N 429.476 1.986 0 50 IDAA COc1c(C)cc(S(=O)(=O)NC(=N)NCCC[C@H](N)C(=O)OC(C)(C)C)c(C)c1C 15721588 PQFURAIFTCMANS-HNNXBMFYSA-N 442.582 1.872 0 50 IDAA in-vitro O=C(NCCCN1CCOCC1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860579 AJWITZYPJZNZAC-SFHVURJKSA-N 443.997 1.720 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CN(C)Cc3cnn(C)c3)cc2OC)CC1 20536721 JDQKXJSPVXTVKA-OAQYLSRUSA-N 431.581 1.438 0 50 IDAA COC(=O)c1cc(S(=O)(=O)Nc2ccc(-n3cncn3)nc2)c(Br)o1 170664787 XJXNYZZSNIFZAP-UHFFFAOYSA-N 428.224 1.605 0 50 IDAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccco1)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(Cc3ccco3)C(=O)[C@@H]21 239432873 WSVQHUCRCMDNNU-CGPUTVHZSA-N 432.432 1.837 0 50 IDAA CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O 253419058 SBMCDEWMKHGANX-UQRISPGASA-N 443.572 1.715 0 50 IDAA CN=c1[nH]c(=NCc2cn3cc(C)ccc3n2)[nH]c(=NCc2cn3cc(C)ccc3n2)[nH]1 467799133 MMLVVMJKLOZRNV-UHFFFAOYSA-N 428.504 1.315 0 50 IDAA Cn1c(O)nc2ccc(S(=O)(=O)N(Cc3ccncc3)C[C@H]3CCCO3)cc2c1=O 952979157 UWVXWBMYPMJPHP-OAHLLOKOSA-N 430.486 1.404 0 50 IDAA CC(=O)N[C@H](CC(C)C)C(=O)NC[C@H]1COCCN(C(=O)c2cccc3c2CCN3)C1 1875345078 RLBCAYAAHTYVIU-DYESRHJHSA-N 430.549 1.410 0 50 IDAA CC[C@H](C(=O)N1CCC2(CC[C@@H](CNC(=O)c3ccn4nccc4n3)OC2)CC1)N(C)C 1875353514 VWZACZJZUHGYMI-PKOBYXMFSA-N 442.564 1.587 0 50 IDAA CCOC(=O)c1cnn2c(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cccc12 1875355907 GKJLVUUGMHCFLM-IBGZPJMESA-N 432.436 1.939 0 50 IDAA O=C1CC[C@H](N2Cc3c(cccc3-n3cc(CO[C@H]4CCCCO4)nn3)C2=O)C(=O)N1 1875356544 PWVFNRJOAIANRW-HKUYNNGSSA-N 425.445 1.072 0 50 IDAA O=C(c1c(O)cccc1O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940195862 RYDWHFZBPLOZLU-UHFFFAOYSA-N 426.473 1.550 0 50 IDAA CC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)CSc2nncn2C)CC1=O 14532485 JKXZDZLELIHMSX-QGZVFWFLSA-N 432.550 1.214 0 50 IDAA O=C1CCCN1CC(=O)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 19744379 VQCDBWGWDAVEQC-IBGZPJMESA-N 428.533 1.146 0 50 IDAA O=C(c1n[nH]c2c1CCC2)N1CCN(CCOc2cccc(CN3CCOCC3)c2)CC1 19939208 GANKOYXEUBOMPW-UHFFFAOYSA-N 439.560 1.567 0 50 IDAA COCCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)nnc1N1CCO[C@@H](C)C1 252480110 BVUNOBONLZHRGA-INIZCTEOSA-N 435.550 1.601 0 50 IDAA COc1ccc2cc1OCC(=O)NCCNCCCC(=O)NC[C@](CC1CC1)(C(=O)O)C2 1800430276 CACXWZDRZXXHGZ-HSZRJFAPSA-N 447.532 1.103 0 50 IDAA O=C(NC[C@@H]1CCCN(c2nccn3cnnc23)C1)Nc1ccc(-n2cnnn2)c(F)c1 1875352705 AVFVEHFHLGIFJK-ZDUSSCGKSA-N 437.443 1.277 0 50 IDAA COC1CC(C(=O)N2CCC[S@@](=O)(=NC(=O)[C@H]3CC(=O)N(C)c4ccccc43)CC2)C1 2332238818 MXHDRRFBOWHQKI-ORZOCKSNSA-N 447.557 1.789 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cn(C)nc2C)c(C)c1C 12760339 WFVQXIRDNMXOIQ-FQEVSTJZSA-N 427.549 1.703 0 50 IDAA Cc1nc(C)n(CC(=O)N2CC(=O)N(CC(C)C)C[C@H](OCc3ccccc3F)C2)n1 14741181 QVWGRIDJVJFCOB-IBGZPJMESA-N 431.512 1.946 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CN(C)CCn3ccnc3C)cc2OC)CC1 20599672 YNDSQSMWGQDOAR-JOCHJYFZSA-N 445.608 1.709 0 50 IDAA COc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)n2)cc1 40267377 YLQJJXFKTCCLPO-KRWDZBQOSA-N 433.530 1.591 0 50 IDAA C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC[C@H](c1cccs1)N1CCOCC1)C2=O 230113864 OMBTXRBPJZOEOW-ZOCZFRKYSA-N 434.562 1.738 0 50 IDAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccco3)c3sc(=O)[nH]c3S[C@H]12 247663734 VEAZGPPZOQXRGA-KSTYRUHBSA-N 432.479 1.587 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(-n4cc(-c5cnc6ccccc6n5)nn4)cc3C2=O)C(=O)N1 1875356744 WFXKAWNJQCDVTO-HXUWFJFHSA-N 439.435 1.639 0 50 IDAA Cc1cccc(C)c1OC[C@@H](O)CNS(=O)(=O)c1ccccc1C(=O)N1CCOCC1 2202483 YHFQYZZGVOXVEI-SFHVURJKSA-N 448.541 1.494 0 50 IDAA O=C(c1ccccc1)C1CCN(C(=O)[C@H]2CCC(=O)N(CCN3CCOCC3)C2)CC1 19835991 IOZRPEZZMMNFKK-NRFANRHFSA-N 427.545 1.679 0 50 IDAA CN1CCN(c2cc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)ncn2)CC1 72119221 XVOCWXOQLGKKBB-UHFFFAOYSA-N 436.969 1.393 0 50 IDAA CC[C@H](CO)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)c3ccccn3)c2)CC1 408525145 MZGSJIYZVHQVFY-GOSISDBHSA-N 432.546 1.435 0 50 IDAA O=C(c1ccc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)nc1)N1CCOCC1 1704358217 GHSKFGUEQOQJAN-UHFFFAOYSA-N 430.530 1.819 0 50 IDAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)c2cn3c(n2)CCNCC3)CCCN1 2356137915 AIPYREGNBYKBBL-HXUWFJFHSA-N 438.576 1.492 0 50 IDAA O=C1CN(C(=O)c2cc[n+]([O-])cc2)C[C@@H](OCc2cccnc2)CN1Cc1ccccc1 14533774 PNPHHMFDPDUYOR-QFIPXVFZSA-N 432.480 1.785 0 50 IDAA COC(C)(C)CN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N4CCOCC4)C3)c2C1=O 14981976 TXZMEASMWATRTH-MRXNPFEDSA-N 429.517 1.783 0 50 IDAA CCN1C2=CC(C(=O)OC)=C(C(=O)OC)[C@@H](C(=O)OC)[C@@H](C(=O)OC)N2c2ccccc21 19908661 GWVBVFNYYYURBA-MSOLQXFVSA-N 444.440 1.161 0 50 IDAA COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 207016241 KKXFXNFPETWBPO-BZSNNMDCSA-N 433.505 1.512 0 50 IDAA CN(C)CCn1ccc(NC(=O)C(=O)Nc2cc(C(F)(F)F)cc3c2OCC(=O)N3)n1 225854488 VYPXUXZATWWTLN-UHFFFAOYSA-N 440.382 1.372 0 50 IDAA CC(C)C[C@H](C(N)=O)C(=O)N1CCN(C(=O)CSc2cccc(F)c2)C[C@H](O)C1 1875359446 DHBUIJAXHORMDG-DOTOQJQBSA-N 425.526 1.097 0 50 IDAA Nc1cnc(O)[nH]c1=NC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)c1ccccc1 2325850580 BUFDQPNIIPDVMU-HNNXBMFYSA-N 433.877 1.498 0 50 IDAA Cc1ccccc1OC[C@H](O)Cn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C 625689 YHIODPIESCGSSD-QGZVFWFLSA-N 441.532 1.562 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2C[C@@H](O)COc1ccc(Cl)cc1 625907 LPKAXRDCCFUYHQ-OAHLLOKOSA-N 447.923 1.897 0 50 IDAA biogenic CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4887475 PYXZXWLFAMZVPY-CKRXIKOQSA-N 447.231 1.457 0 50 IDAA in-vitro CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC(C(=O)N(C)C(C)C)CC1 170591342 RDBYXXUHVXYPFU-SFHVURJKSA-N 440.585 1.757 0 50 IDAA O=C(C[C@H]1N=C(O)N(Cc2cccc(F)c2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 252538951 NLGHURMCHHOXBA-SOLBZPMBSA-N 438.459 1.648 0 50 IDAA CN(C)C(=O)N1CCC(C(=O)N[C@@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)CC1 670456217 VIWIZIJZUAHLBT-KWLQHXCVSA-N 425.577 1.064 0 50 IDAA CCS(=O)(=O)N(C)c1ccc(NC(=O)CCn2c(=O)nc(O)c3ccccc32)cc1 1300967969 UNDXKVIWMDMEOQ-UHFFFAOYSA-N 430.486 1.917 0 50 IDAA CN1CCN(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Cl)s3)o2)CC1 1850994680 BAQRYXDCAXPBMW-UHFFFAOYSA-N 431.967 1.946 0 50 IDAA COCCC[C@@]1(CO)CN(C(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)CC[C@H]1O 1857733184 YSVMZNSWQYFVLS-QAPCUYQASA-N 430.427 1.669 0 50 IDAA O=C([C@H]1CCc2c[nH]nc21)N1C[C@H](CNc2cc(=O)n3ccccc3n2)C2(CCOCC2)C1 1875389627 VQMDZWAPGYGDJI-ROUUACIJSA-N 448.527 1.815 0 50 IDAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC[C@@H]3CCCO3)C2)cc1 4291509 RVTRMQCELGOSMW-ZBFHGGJFSA-N 425.507 1.561 0 50 IDAA CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)c(C)n23)n(C)c1=O 9829496 NQBZJPBKKPIJRJ-UHFFFAOYSA-N 429.864 1.972 0 50 IDAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3n[nH]c(=O)[nH]3)CCC(=O)N2)c2ccccc12 14882866 UGJNHFXVFDORBK-HSZRJFAPSA-N 437.500 1.890 0 50 IDAA CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc(C(N)=O)c1C 16483846 HCFLSOZLUABRAR-UHFFFAOYSA-N 431.518 1.488 0 50 IDAA CCC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1 19908986 YFKOYNBRWMRWKM-IBGZPJMESA-N 439.578 1.367 0 50 IDAA COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(Cc1ccoc1)CC2 20778733 FGVRUSNMYQPYGZ-UHFFFAOYSA-N 429.473 1.287 0 50 IDAA CCOC(=O)C1=NO[C@@H]2[C@H]3C[C@H]([C@@H]4C(=O)N(CCc5ccc(OC)c(OC)c5)C(=O)[C@@H]43)[C@H]12 248266182 DWNHDAZTKYKHER-WZZOAWOGSA-N 442.468 1.431 0 50 IDAA CCCN(CCC)C(=O)c1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 484914191 DHHDAXOHZGQOBG-FQEVSTJZSA-N 435.590 1.894 0 50 IDAA COc1cc(-n2cnnn2)ccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 952977973 OVRPGOHQXWCGPQ-QGZVFWFLSA-N 446.464 1.602 0 50 IDAA O=C([C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1)N1CC[C@@H](N2CCOC2=O)C1 1875327025 VYNITOFYOBUXHS-MJGOQNOKSA-N 429.498 1.759 0 50 IDAA O=C(O)c1ccccc1CCC(=O)N1CCO[C@@H](Cn2cc(-c3cncs3)nn2)C1 1875327520 YDRRFTLLGVZINH-OAHLLOKOSA-N 427.486 1.960 0 50 IDAA O=C(NCc1nc(COc2ccccc2)n[nH]1)C(=O)N[C@@H](Cc1ncc[nH]1)c1ccccc1 2325708345 LTGJRYGDKKGDDF-SFHVURJKSA-N 445.483 1.823 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N(CCO)Cc2ccccc2)c1OC 12587908 NBJZHEZUDHRYGX-FQEVSTJZSA-N 441.528 1.415 0 50 IDAA 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Cn1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)n1 12159604 FSMTYAMADWYQGP-SFHVURJKSA-N 431.518 1.277 0 50 IDAA CCN1C2=CC(C(=O)OC)=C(C(=O)OC)[C@H](C(=O)OC)[C@@H](C(=O)OC)N2c2ccccc21 19908664 GWVBVFNYYYURBA-ROUUACIJSA-N 444.440 1.161 0 50 IDAA NC(=O)C1=NO[C@@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)C1 170605990 HRYQGJQUSUNLDL-AEFFLSMTSA-N 428.876 1.428 0 50 IDAA COCCn1cc([C@@H]2[C@@H](C(=O)NC[C@H](C)CN3CCOCC3)CC(=O)N2C(C)(C)C)cn1 225457045 CXZFREUDMVKACZ-HFSMHLIXSA-N 449.596 1.302 0 50 IDAA CNS(=O)(=O)c1ccc(CNC(=O)[C@](N)(c2cccc(F)c2)C(F)(F)F)s1 225702888 RSTHJRNJHZBGSQ-CQSZACIVSA-N 425.429 1.828 0 50 IDAA CSCC[C@@H](NC(=O)C[C@H]1N=C(O)N(Cc2ccco2)C1=O)c1nnc2ccccn12 252536761 JNJKYJIXLRKEKO-HUUCEWRRSA-N 442.501 1.948 0 50 IDAA O=C(C1=NN2CCCN=C2N1)N1CC[C@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952894105 PORUABBPAGATPR-SFHVURJKSA-N 433.394 1.747 0 50 IDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)CCCn1cccn1)CCCC(=O)NCCO2 1857698994 DHMGJABECKBSGD-UHFFFAOYSA-N 441.532 1.519 0 50 IDAA O=C(NC[C@H]1CC2(CCC2)CN1C(=O)/C=C/c1cncnc1O)c1cnc2[nH]ccc2n1 1875359673 MGLDHYDPEXOWGE-XYBNCVKDSA-N 433.472 1.668 0 50 IDAA COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 812359 GZGIIRRMLBTMRR-UHFFFAOYSA-N 449.504 1.754 0 50 IDAA COC(=O)CN(C)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 11782357 KBAYIFUAOLBHSX-AWEZNQCLSA-N 434.518 1.190 0 50 IDAA O=C(NCC1CCN(CCO)CC1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12001566 MKVGRAZQNINDIG-UHFFFAOYSA-N 429.561 1.901 0 50 IDAA COc1cccc(OC[C@@H](O)CNC(=O)Cn2cc(NC(=O)c3ccoc3C)cn2)c1 12037245 VHEINOZZRGRAQM-INIZCTEOSA-N 428.445 1.602 0 50 IDAA CCc1cccc(NC(=O)Cn2c(=O)c3c(C(=O)OC)cc(C4CC4)nc3n(C)c2=O)c1 12413505 QEAJWEDHDSTKGG-UHFFFAOYSA-N 436.468 1.960 0 50 IDAA CCOC(=O)N1CCN([C@@H]2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)CC1 19883338 FHPVHFBTXDJJRN-GOSISDBHSA-N 437.562 1.616 0 50 IDAA COc1cccc(N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1 67601752 XMXHXQSBBJGLCB-UHFFFAOYSA-N 432.546 1.852 0 50 IDAA CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)ncn2)CC1 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OCUVFRDFZZUKEM-UHFFFAOYSA-N 446.573 1.625 0 50 IDAA COCCn1c(CN2CCN(C(C)=O)CC2)cnc1S(=O)(=O)C1CCCCCC1 20598888 UVLNKAOXYVWZQW-UHFFFAOYSA-N 426.583 1.690 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc1 65361903 DLICNVMRFFWOEA-UHFFFAOYSA-N 444.561 1.855 0 50 IDAA C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@H]2O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 253614949 MTKNDAQYHASLID-LIFWDPPTSA-N 448.512 1.526 0 50 IDAA COC(=O)COc1ccc(-c2cnccn2)cc1CN1CCN(C)C2(CCOCC2)C1 1800412038 UZEGCCKRLSNFEB-UHFFFAOYSA-N 426.517 1.992 0 50 IDAA O=C(/C=C/c1cnccn1)NC[C@H](NC(=O)C1=NNC(=O)CC1)c1ccc2ccccc2c1 1875389491 QJSNPWDAYNYKTB-OEAKIKGJSA-N 442.479 1.883 0 50 IDAA COc1cccc2c1CC[C@H]2NC(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325886773 IQAJHEDLHVLMFD-RTBURBONSA-N 433.464 1.874 0 50 IDAA O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 818891 AVGUNWSKIOUDAF-UHFFFAOYSA-N 442.497 1.446 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3c(C)cccc3n2)cc1C 11934798 CXPHKJNHGIAFQB-FQEVSTJZSA-N 435.528 1.967 0 50 IDAA COc1cccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)c1OC 20999589 VYHODTPFZVIISE-SFHVURJKSA-N 429.521 1.191 0 50 IDAA Cc1cccc(OC[C@@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)c1 170624386 IWNXKUMTHIOTMJ-CVEARBPZSA-N 427.505 1.408 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 239305897 GEEQKJAEZUJADN-LSDHHAIUSA-N 437.591 1.693 0 50 IDAA O=C(CCS(=O)(=O)N1CCOCC1)NC[C@H](c1ccc(Cl)cc1)n1cccn1 240465896 GBFBVEZZEZNPGH-QGZVFWFLSA-N 426.926 1.294 0 50 IDAA CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)NC(=O)N[C@H]1C 241383311 MUEDJTHHBAJSFC-SQWLQELKSA-N 429.473 1.658 0 50 IDAA CCN1CCN(CCOc2ccc(CN3CCC[C@H](C(=O)N4CCOCC4)C3)cc2)CC1 823116384 NNQJTYZZODXZRI-QHCPKHFHSA-N 444.620 1.774 0 50 IDAA C[C@@H](c1ccccc1)[C@H](O)CNC(=O)C(=O)N=c1cc2n([nH]1)CCN(Cc1ccccc1)C2 1875351422 VUVAWUJPXJIGLH-PGRDOPGGSA-N 447.539 1.540 0 50 IDAA C[C@H](NS(=O)(=O)c1cncc(Br)c1Cl)[C@H](CCC(=O)O)C(=O)O 2325870181 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UCGCSSLIUWFWKO-FQEVSTJZSA-N 427.549 1.925 0 50 IDAA O=C(CC[C@@H]1CCCN(C(=O)CN2CCOC2=O)C1)N1CCN(Cc2ccccc2)CC1 19228870 BYBNXZSYTMYIBN-NRFANRHFSA-N 442.560 1.802 0 50 IDAA COCCOC1CCN(C(=O)C[C@@H]2C(=O)NCCN2C/C=C/c2ccccc2OC)CC1 55131667 MQMPXGCRKUSVMD-GZNAHNRGSA-N 445.560 1.553 0 50 IDAA COc1cccc(CCC(=O)NC2CCN(C(=O)c3cc4c(=O)[nH]c(C)cn4n3)CC2)c1 169777008 AMARBPXEUINFOC-UHFFFAOYSA-N 437.500 1.693 0 50 IDAA COc1ccc(N2C[C@@H](C(=O)N3CCn4c(nnc4-c4cccnc4)C3)CC2=O)cc1OC 225486623 BQBYRIAVNBSVBY-INIZCTEOSA-N 448.483 1.753 0 50 IDAA Cc1cccc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 252693149 BDRXNLLNSXNAAR-KXDKRWLWSA-N 449.463 1.025 0 50 IDAA biogenic COc1cc(CNC(=O)NC2CCN(c3cccc(C)n3)CC2)ccc1OCC(N)=O 253427190 XGGYKVUTKZZSFY-UHFFFAOYSA-N 427.505 1.731 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1 952891747 BVLVEEFWGJJTRZ-OAHLLOKOSA-N 446.386 1.899 0 50 IDAA CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 1141082 AAJSORZPWSFOMG-UHFFFAOYSA-N 426.491 1.026 0 50 IDAA Cc1c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CCCN(C)C 8706188 WFYIHVFDJGCAPU-UHFFFAOYSA-N 426.496 1.905 0 50 IDAA CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccncc3)cc2)CC1 11843874 DEJROAZXTKUZIF-UHFFFAOYSA-N 432.546 1.704 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1)c1cc(F)cc(F)c1 14741681 NHOMTIVAIRQHKA-FHWLQOOXSA-N 429.423 1.379 0 50 IDAA O=C1C[C@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3ccncc3)C2)CN1 14747674 LSUMOICVKRIWSH-SFTDATJTSA-N 436.512 1.016 0 50 IDAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N)C(=O)O)c(C)c2c1OC(C)(C)C2 36208741 GVIXTVCDNCXXSH-AWEZNQCLSA-N 426.539 1.320 0 50 IDAA O=C1CCCC[C@@]2(C(=O)NC3CC(NC(=O)[C@]45CCCCC(=O)N4CCC5)C3)CCCN12 2325816690 XOYDZOSDDMYHTP-IWEVWTLPSA-N 444.576 1.620 0 50 IDAA N[C@@]1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325895505 BWXOUQKMCGNMNM-DVECYGJZSA-N 432.480 1.148 0 50 IDAA Cn1c(=O)c2c(nc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2C)n(C)c1=O 920358 WLDNZBQSLLKTCF-UHFFFAOYSA-N 449.536 1.969 0 50 IDAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc(C)c(Br)c3C)[C@@H]2SC1 2785976 XUYFIZCSLJANOL-DOMZBBRYSA-N 443.323 1.411 0 50 IDAA CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]1 25762165 LIOWMNSJEHKBBW-RRFJBIMHSA-N 441.444 1.220 0 50 IDAA in-vitro CSCC[C@H](C(=O)Nc1ccc(-n2cnnn2)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 247563547 ZNIHYABQGJYKQQ-BRWVUGGUSA-N 428.518 1.898 0 50 IDAA COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)Cn2nc(C)c(C(C)=O)c2C)cc1OC 1529173607 NCGXHQCIXYRUTD-DENIHFKCSA-N 431.489 1.681 0 50 IDAA Cc1nc(CNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCNC3)nc2c1CCCC2 1857681917 DSFATXPSMLWEJR-YDIMBITNSA-N 427.593 1.761 0 50 IDAA COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CCN(CCO)CC4)c3C3CC3)n2)c1 20782277 PNHKOEOVXLFJHQ-UHFFFAOYSA-N 448.527 1.965 0 50 IDAA O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(c2cccc(Cl)c2)CC1 26562945 QEBWKZOJSIQDPP-MRXNPFEDSA-N 438.937 1.154 0 50 IDAA CCN1CCN(C[C@H](C)CNC(=O)[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)CC1 225459311 JTTBRRGIJWAMCM-SLYNCCJLSA-N 432.613 1.498 0 50 IDAA C[C@]1(c2cccc(CNC(=O)N3CC[C@@]4(C3)C(=O)Nc3ccccc34)c2)NC(=O)NC1=O 1320612077 MNVUNHDKVIHGSD-PKTZIBPZSA-N 433.468 1.547 0 50 IDAA Cc1nc2cc(CNC(=O)[C@@]34CC[C@@H](N5CCOCC5)C[C@H]3CCNC4)ccc2n1C 1857684302 HYBMCESMXCZJSG-YOSAUDMPSA-N 425.577 1.979 0 50 IDAA Cc1[nH]c(=N)nc(N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c1Cl 1857725417 VWBPOQGRANWTDX-UHFFFAOYSA-N 431.928 1.668 0 50 IDAA O=C1NCc2cc(C(=O)N3CCC(n4cc(CN5CCCCCC5=O)nn4)CC3)ccc21 1875342617 ZUTWNOYHIDDTNR-UHFFFAOYSA-N 436.516 1.901 0 50 IDAA COc1cccc([C@]2(CC(=O)N3CCC[C@H](OC)C3)CC(=O)N(CCN(C)C)C2=O)c1 11911504 KSHJFJQANMGBSR-CVDCTZTESA-N 431.533 1.281 0 50 IDAA COCCN1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(C(F)(F)F)c2)CC1 12076094 DIDLKQRNHKBGPR-SFHVURJKSA-N 442.482 1.187 0 50 IDAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC(n2cc(C(=O)N3CCOCC3)nn2)CC1 12079715 FRXVNXWYWFPBKJ-KRWDZBQOSA-N 441.532 1.995 0 50 IDAA COCCOC1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@@H]2CCCO2)CC1 12437794 URCQNEFQFSHYKF-FQEVSTJZSA-N 441.594 1.873 0 50 IDAA O=C1CCCN1CCC1CCN(Cc2cccc(OC[C@H](O)CN3CCOCC3)c2)CC1 15075044 PBYDAEWXAJEXRW-HSZRJFAPSA-N 445.604 1.983 0 50 IDAA COCCn1c(CN2CCC[C@@H](CNC(C)=O)C2)cnc1S(=O)(=O)CC(C)(C)C 15079562 AOFFILIQMWTUHX-KRWDZBQOSA-N 428.599 1.697 0 50 IDAA Cn1c(/C=C/N2CCOCC2)c(C(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O 18038291 DXBOJNVOVMQNHR-BQYQJAHWSA-N 434.290 1.380 0 50 IDAA C[C@H](Oc1cccc(Cl)c1)C(=O)NCCCn1cc(C(=O)N2CCN(C)CC2)nn1 19839299 DWQVGVJLGQLVNB-HNNXBMFYSA-N 434.928 1.293 0 50 IDAA CCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)C1 239782399 CODWTFBQTDTKEO-HOTGVXAUSA-N 425.555 1.661 0 50 IDAA COc1ccccc1[C@H](CNS(=O)(=O)C[C@@H]1CCCS(=O)(=O)C1)N1CCCC1 253427623 GIMCDWLYYGITRR-AEFFLSMTSA-N 430.592 1.576 0 50 IDAA NS(=O)(=O)c1ccc(NC(=O)CSc2nc(=O)c3c4c(sc3[nH]2)CCC4)cc1 8921820 PFIUZZSDDKFGQW-UHFFFAOYSA-N 436.540 1.852 0 50 IDAA Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCO3)C1 11662587 OYOSDVFHNMILNT-HNNXBMFYSA-N 434.518 1.596 0 50 IDAA CCOC(=O)C[C@H]1COCCN1Cc1cnc(S(=O)(=O)CC(C)(C)C)n1CCOC 15064329 YXIGXKRBXPFIEH-INIZCTEOSA-N 445.582 1.503 0 50 IDAA COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)c1 15671260 ZEYHCGXIEAOOBH-UHFFFAOYSA-N 447.561 1.913 0 50 IDAA CCOC(=O)CCNC(=O)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 23359620 RUNIQZJXGFIVCF-IBGZPJMESA-N 446.548 1.660 0 50 IDAA COc1ccc(CN(Cc2nccn2C)C(C)C)cc1OC[C@@H](O)CN1CCN(C)CC1 23373311 GEHMIHXHHPUXPP-NRFANRHFSA-N 445.608 1.826 0 50 IDAA O=C(c1ccc(N2CCC[C@@H]2Cn2cnc3ccccc32)nc1)N1CCS(=O)(=O)CC1 469248447 MPKIXNBGHCOUPN-GOSISDBHSA-N 439.541 1.971 0 50 IDAA COc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)CSC)C[C@]3(CN(C)C)C2)cc1F 1772817230 MXKLUABCGFACIX-AUUYWEPGSA-N 445.582 1.208 0 50 IDAA C=CC(=O)N1CCC(C(=O)N2CCC(NC(=O)c3cnn(C)c3)CC2)(c2ccccc2)CC1 1875369514 SNSSYFPLWBEANT-UHFFFAOYSA-N 449.555 1.887 0 50 IDAA Cn1ccnc1-c1cc(NC(=O)[C@H]2C[C@@H]2C(=O)Nc2cc(-c3nccn3C)nn2C)n(C)n1 2325743775 JIAQQCKLHCCMLF-STQMWFEESA-N 448.491 1.168 0 50 IDAA C[C@@H](CC(=O)N[C@H]1CCOC2(CCS(=O)(=NC(=O)c3cnco3)CC2)C1)n1cccn1 2332238385 QCDDTRDLHKOJLC-BFIMHPRVSA-N 449.533 1.958 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2ccccc2F)c(OC)c1 12373150 ILDBNEOIAQCNSD-FQEVSTJZSA-N 429.492 1.892 0 50 IDAA Cc1nonc1N1CCN(C(=O)COc2ccc(N(C)Cc3ccc(F)cc3)nn2)CC1 14883476 PTCQCORSJZQJKF-UHFFFAOYSA-N 441.467 1.671 0 50 IDAA C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)CCC(=O)Nc1ccc2nc(O)[nH]c2n1 429277042 FRPKDXFVQNLADD-WBVHZDCISA-N 436.516 2.409 0 50 IDAA CC(C)c1nc(=NC(=O)C23CCC(C(=O)N=c4nc(C(C)C)[nH]n4C)(CC2)CC3)n(C)[nH]1 2325749144 JSSPGZMEKZNADO-UHFFFAOYSA-N 442.568 1.952 0 50 IDAA COc1ccc(CNCCn2nc(C)cc2C)c(OC[C@@H](O)CN2CCN(C)CC2)c1 19744161 QFAYCDHIUXSUEM-NRFANRHFSA-N 431.581 1.285 0 50 IDAA CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(C)ccc1OC)c(=O)n2C 20168556 RFEIORSAYUSBPJ-UHFFFAOYSA-N 440.456 1.536 0 50 IDAA CN1CCN(C[C@H]2C[C@@H](C(=O)NC[C@@H]3CCCO3)CN(CCc3ccccc3)C2)CC1 23353505 ZCHCRFJZGPKYRM-SMIHKQSGSA-N 428.621 1.710 0 50 IDAA COc1ccc(OC)c(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCC3)c1 169763892 MEQSWWXBJROPHM-UHFFFAOYSA-N 441.444 1.361 0 50 IDAA Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Nc3cc(Cl)ccc3Br)cnc21 225607401 CHTYXJZIEVYOLO-UHFFFAOYSA-N 445.682 1.839 0 50 IDAA O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1cccc(Br)c1 247307111 HGAUUVFIPKWMGA-GUTXKFCHSA-N 430.324 1.795 0 50 IDAA COCc1nnc(N2C[C@H](C(=O)NCc3ccccc3Cn3cccn3)CC2=O)s1 1857725793 NAPZKHMUHVHXCR-MRXNPFEDSA-N 426.502 1.599 0 50 IDAA C[S@@](=O)C1(CNC(=O)c2ccc(S(=O)(=O)NC(=O)c3ccc(F)cc3)o2)CCC1 1875324540 CHAYWCOMQXLXIF-MUUNZHRXSA-N 442.490 1.568 0 50 IDAA CO[C@H](C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@H](CC(C)C)C(N)=O)[C@H]1CCOC1 1875344169 GQCZXXWGKJSWNH-FKICDVMDSA-N 431.533 1.084 0 50 IDAA O=C(NC[C@H]1CN(C(=O)c2ccnc(O)c2)Cc2ccccc21)c1ccnc2[nH]nnc12 1875361255 RACDHXGFLZDACK-HNNXBMFYSA-N 429.440 1.623 0 50 IDAA Nc1cnc(O)[nH]c1=NC(=O)[C@H](NS(=O)(=O)c1cccc(Cl)c1)c1ccccc1 2325850581 BUFDQPNIIPDVMU-OAHLLOKOSA-N 433.877 1.498 0 50 IDAA Cc1sccc1NC(=O)CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325897047 NBQNXRHYQYKUPA-AWEZNQCLSA-N 426.454 1.508 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CN(C)Cc3cnccn3)cc2)CC1 11817808 PYSKCWYYXJSDLO-OAQYLSRUSA-N 428.533 1.733 0 50 IDAA COc1cc(CNCCCN2CCOCC2)ccc1OC[C@@H](O)CN1CCSCC1 12072394 ZENJBUOZTCVSTD-FQEVSTJZSA-N 439.622 1.296 0 50 IDAA CN(C[C@H]1COCCO1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 12242913 FVABLYDUVCPVPP-QHCPKHFHSA-N 446.592 1.065 0 50 IDAA COCCN(CCOC)S(=O)(=O)c1cc2c(=O)nc3sccn3c2cc1Cl 12417923 KBROJKOHICWSEV-UHFFFAOYSA-N 431.923 1.846 0 50 IDAA COCC(=O)N1CC(=O)N(Cc2cccc(OC)c2)C[C@@H](OCc2c(C)noc2C)C1 14745288 YILHPOJYZHLXBD-LJQANCHMSA-N 431.489 1.703 0 50 IDAA CCN(CC)CCN(C)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1 22920233 IKIGHFYMUFITQU-JOCHJYFZSA-N 436.641 1.846 0 50 IDAA Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1 205504338 GAAICKUTDBZCMT-UHFFFAOYSA-N 439.541 1.872 0 50 IDAA O=C(NCCN1CCCCC1)[C@@H]1COCCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)C1 1857668146 LRWWMBZTVRJTOA-IBGZPJMESA-N 426.521 1.162 0 50 IDAA Cc1ncc(/C=C/C(=O)N2CCCC[C@@H](C3CN(C(=O)c4cc(O)ncn4)C3)C2)c(O)n1 1875361568 VOXNNYFBNVROFK-SQRWCISFSA-N 438.488 1.400 0 50 IDAA NC(=O)[C@@H]1CCCN1C(=O)CC(CC(=O)N1CCC[C@H]1C(N)=O)c1ccc(Cl)cc1 2325706665 YWJWNENFCYBKQG-IRXDYDNUSA-N 434.924 1.156 0 50 IDAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)CN3CCOC3=O)C2)c(OC)c1 12228416 XRTNQFQKBRSBAZ-MRXNPFEDSA-N 433.505 1.791 0 50 IDAA O=C(NCCN1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc(Cl)cc1 16193581 HGJWWPPDQGDTLG-UHFFFAOYSA-N 432.883 1.992 0 50 IDAA COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(Cc1cccs1)CC2 19789912 UGFPULWPUCCQKK-UHFFFAOYSA-N 429.502 1.598 0 50 IDAA O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1CCCN1CCOCC1 20481739 MZCHYZRKIVBBLS-UHFFFAOYSA-N 432.480 1.915 0 50 IDAA COc1ccc(CNCCOc2cccnc2)c(OC[C@@H](O)CN2CCN(C)CC2)c1 20540320 IZUVLMWFOUVMSK-FQEVSTJZSA-N 430.549 1.246 0 50 IDAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3N=CC[C@]3(O)C(F)(F)F)C2)c(C)n1 239426011 VPJSUTRZBAGHIW-DOMZBBRYSA-N 437.444 1.081 0 50 IDAA CCOC(=O)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 247969687 RXSJDMJKDUSMSN-UYJSTHFGSA-N 447.491 1.585 0 50 IDAA Cc1nc(C(=O)N2CCCN3c4ccccc4C[C@@H]3C2)nn1-c1n[nH]c(C(F)(F)F)n1 427023390 NIJAWEMEMWNTLT-CYBMUJFWSA-N 432.410 1.990 0 50 IDAA C[C@@H]1Oc2ccc(NC(=O)NCc3ccc(C(=O)N4CCNC(=O)C4)cc3)cc2NC1=O 499600990 SVQWQQQAGXWNCU-ZDUSSCGKSA-N 437.456 1.300 0 50 IDAA Cc1cc(CC(=O)N2CCO[C@@H](CN3CCCN(C)CC3)[C@@H]2c2cnn(C)c2)cc(C)n1 1857724465 FWBSVIUKHCMQIB-UPVQGACJSA-N 440.592 1.581 0 50 IDAA NC(=O)Nc1ccc(CC(=O)NC[C@@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)cc1 1875264091 YNQPBVLYDGIKIA-GOSISDBHSA-N 442.491 1.693 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC4(Cc5ccccc5)COC4)ccc3C2=O)C(=O)N1 2325897832 KBEQMDLLUMRZFU-IBGZPJMESA-N 448.479 1.581 0 50 IDAA COc1ccc(CNCCN2CCNC2=O)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12760754 ODEHKRFKLWMUPU-NRFANRHFSA-N 442.560 1.682 0 50 IDAA CN1CCC(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1 65365603 UHPXLZNEBPUDKA-UHFFFAOYSA-N 445.541 1.864 0 50 IDAA COc1ccc([C@H](CC(=O)NCCN(C)C)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585819 MXXRISZHJNIMIH-HNNXBMFYSA-N 434.489 1.879 0 50 IDAA biogenic CC(C)[C@H](C(=O)O)N1CC[C@@H](NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3F)C2)C1=O 478969173 ZORPQTCKTZPRHY-ZTFGCOKTSA-N 448.495 1.896 0 50 IDAA Cc1[nH]nc(C(=O)NC2CCN(C(=O)[C@@H]3CCCN3C(=O)Cc3cnsc3)CC2)c1C 2325824051 NJJQQAODKRMHQN-KRWDZBQOSA-N 444.561 1.438 0 50 IDAA Cc1ccc(NC(=O)N2C[C@@H](C(=O)O)C[C@@H](c3cnn(C)c3)C2)cc1N1C(=O)CNC1=O 2325869642 WXJVNGJGMBFPJY-KGLIPLIRSA-N 440.460 1.507 0 50 IDAA COc1ccc(S(=O)(=O)NC(C)(C)CO)cc1N(C)S(=O)(=O)c1ccc(C)cc1 9971436 MIJQWTWRUDXLOZ-UHFFFAOYSA-N 442.559 1.878 0 50 IDAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1 12302373 OLTILMWYKKTIIR-ZXXUSRDYSA-N 439.512 1.973 0 50 IDAA O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 72437854 RKMOGIDWSMPILB-UHFFFAOYSA-N 425.461 1.102 0 50 IDAA O=C([C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1 253370701 UZNMOIMHOJGXHS-NXHRZFHOSA-N 436.530 1.638 0 50 IDAA O=C(NC[C@H](NC(=O)c1cnn(-c2cccnc2)c1)C1CC1)c1cnn(-c2cccnc2)c1 469873757 SRBUXWHSNMCFBZ-NRFANRHFSA-N 442.483 1.786 0 50 IDAA COc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)C[C@H]2C[C@H](C)NC(=S)N2)O3)nn1 1565507861 RPFZHUASGZVXRJ-APHBMKBZSA-N 427.530 1.587 0 50 IDAA CC1(NC(=O)c2ccc(S(=O)(=O)NC(=O)c3cc4c(cn3)COCC4)nc2)CCC1 1875342254 HELNUHJDGZBANP-UHFFFAOYSA-N 430.486 1.340 0 50 IDAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)[C@H]1CNC(=O)C1)CC2 14535320 MLUQMKDTYJLAOO-OAHLLOKOSA-N 426.473 1.138 0 50 IDAA COC(=O)C1CCN(Cc2ccc(OC)cc2OC[C@@H](O)CN2CCN(C)CC2)CC1 20601676 VKUHLFXXVQVIIK-FQEVSTJZSA-N 435.565 1.067 0 50 IDAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12 239305853 GBYMFODZINXBOP-OWQURJOFSA-N 442.518 1.994 0 50 IDAA C[C@H]1CN(CC(=O)Nc2ccnn2Cc2cccs2)CCN1c1nccn2cnnc12 441044331 WVRSGUMKOCSGPN-HNNXBMFYSA-N 437.533 1.580 0 50 IDAA O=C1NCCN(S(=O)(=O)c2cn3c(n2)CCCC3)[C@@H]1c1ccc(Br)cc1 481487155 AGWHOSQARFQDJK-MRXNPFEDSA-N 439.335 1.844 0 50 IDAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1CCN2CCCC[C@@H]2C1 1875305677 XKXMSQMPSPCXIH-HZPDHXFCSA-N 426.608 1.479 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)cc3C2=O)C(=O)N1 2325896744 FPZBVCBZRSZHRG-PBFPGSCMSA-N 427.457 1.068 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)Nc4ccc5c(c4)CNCCC5)cc3C2=O)C(=O)N1 2325896814 HRXACRLUYWNIKS-HXUWFJFHSA-N 432.480 1.736 0 50 IDAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CC[C@H](c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325897487 XZENNYBBUMQDQK-FXAWDEMLSA-N 447.491 1.843 0 50 IDAA CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)N3CCC(C(N)=O)CC3)c2)C1=O 12003602 DOXSDLCPIVSQJV-UHFFFAOYSA-N 427.910 1.380 0 50 IDAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cnn(C)c1C)CC2 14744303 WMCHWPAHXBULIQ-UHFFFAOYSA-N 440.548 1.959 0 50 IDAA CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1cccs1)N1[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H](c3cccs3)N21 238936935 SPHHDFIPWOIWAC-AYYATWNNSA-N 442.522 1.105 0 50 IDAA NC(=O)C1CCN(C(=O)[C@H]2CC[C@H](CNC(=O)CNC(=O)c3ccccc3)CC2)CC1 245256961 UPYLCSPPBWDNKK-RUCARUNLSA-N 428.533 1.063 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1 20310121 ROPBZGWTNILGQH-QGZVFWFLSA-N 440.403 1.759 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CNCCn3nc(C)cc3C)cc2OC)CC1 20999333 MHKNYXAOFJRAOJ-QFIPXVFZSA-N 445.608 1.676 0 50 IDAA Cc1nnc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)s1 96129738 LGSQAKMHIKIYIC-UHFFFAOYSA-N 431.547 1.990 0 50 IDAA Cc1ccc(-c2noc([C@@H]3[C@H]4C[C@@H]5OC(=O)[C@@H]3[C@H]5C4)n2)cc1S(=O)(=O)N1CCOCC1 248002335 DUTYVKBDGPFYSH-MISMHTLLSA-N 445.497 1.731 0 50 IDAA O=C(N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(Cn2cnnn2)cc1 670458570 LVRUVMFYHREGQI-DJSMFCCRSA-N 429.528 1.019 0 50 IDAA COc1ccccc1CN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)Cn1ncc2ccccc2c1=O 1857695031 QPGMUMWGEVFXCK-PMACEKPBSA-N 432.480 1.807 0 50 IDAA CCC1(CC)NC(=O)N(CC(=O)N(C)[C@H]2CCN(C(=O)OCc3ccccc3)C2)C1=O 1875306256 YNBDQJALEGTSDK-KRWDZBQOSA-N 430.505 1.967 0 50 IDAA CCN(C1CCCCC1)S(=O)(=O)CCNC(=O)N=c1ccn(-c2ccc(F)cn2)[nH]1 2325852701 OVRBCZZNQSVVPU-UHFFFAOYSA-N 438.529 1.934 0 50 IDAA COc1ccccc1N1CCN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)CC1 912503 FSYFHIUYERYHPC-UHFFFAOYSA-N 433.530 1.819 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3nc(C)sc3n2)c(F)c1 11664643 FHJSDVXAXJOPIJ-QGZVFWFLSA-N 446.508 1.254 0 50 IDAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1 15065238 WIVXCANWOAXUSS-QHCPKHFHSA-N 443.500 1.339 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cccc(OC)c4)c2=O)CCCCC3)no1 169763949 NCUKXQKOWIBHEO-UHFFFAOYSA-N 439.472 1.996 0 50 IDAA Cn1c(O)nc2ccc(C(=O)NCCNS(=O)(=O)c3ccc(Cl)cc3F)cc21 441685339 GYJJVLMDDQJPQW-UHFFFAOYSA-N 426.857 1.780 0 50 IDAA Cn1c(O)nc2cc(C(=O)NC3CC(NC(=O)c4ccc5c(c4)nc(O)n5C)C3)ccc21 2325711295 GOUHPAMTGFJYQQ-UHFFFAOYSA-N 434.456 1.562 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2cn(C)nc2C)c(C)c1C 12760343 WFVQXIRDNMXOIQ-HXUWFJFHSA-N 427.549 1.703 0 50 IDAA Cn1ccnc1CN1C[C@@H](CN2CCCC2)C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C1 14543007 ILUUDFHDULTOGL-WOJBJXKFSA-N 439.560 1.999 0 50 IDAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 247768638 MROJAWPVLXWBLG-IPMKNSEASA-N 432.542 1.768 0 50 IDAA C[C@@H]1CN(S(=O)(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)CC[S@](=O)C1 252532963 FOTWHRRBPFGJJR-LGGJOLOLSA-N 428.576 1.818 0 50 IDAA CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253523944 OBNBHYQEYRONSE-WHZJULEDSA-N 438.429 1.457 0 50 IDAA biogenic COc1ccc(-c2nn3ccn(Cc4nc(-c5cnccn5)no4)c(=O)c3c2CO)cc1 263619252 XRZPCKCNJLGHDY-UHFFFAOYSA-N 431.412 1.552 0 50 IDAA Cc1nccn1CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2nc(O)n(C)c(=O)c2c1 952873361 VORPYUMAJIHZDA-HNNXBMFYSA-N 431.518 1.778 0 50 IDAA CC(C)c1cc([C@H]2CCCN(C(=O)C(=O)N3CC[C@](C(N)=O)(c4ccccc4)C3)C2)n[nH]1 1875317572 DJTZLIHRVDFYMI-BXKMTCNYSA-N 437.544 1.895 0 50 IDAA Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C 641070 JPGSCBYTWDKARV-UHFFFAOYSA-N 438.415 1.929 0 50 IDAA biogenic COc1cc(NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2)cc2ccccc12 5210388 VCBSBIGZWZKYIY-ZWKOTPCHSA-N 426.521 1.287 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2ccc(F)cc2)c(OC)c1 11774792 XQDOWYYUWXGFEW-HXUWFJFHSA-N 429.492 1.892 0 50 IDAA C[C@H](c1ccc2c(c1)OCCO2)N(C)C(=O)CCCn1nnnc1CN1CCOCC1 15061693 CKWVTHGNIUQLJS-MRXNPFEDSA-N 430.509 1.276 0 50 IDAA CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N(Cc1nccn1C)C(C)C 15066425 RKEHCNONPRIFIQ-IBGZPJMESA-N 427.549 1.947 0 50 IDAA COc1ccc(CN2CCc3nnc(CNC(=O)c4ccccn4)n3CC2)c(OC)c1C 23337302 XTTZXBNUSJTRSC-UHFFFAOYSA-N 436.516 1.987 0 50 IDAA O=C(C[C@H]1N=C(O)N(Cc2cccc(F)c2)C1=O)N1CCN(CCc2ccccn2)CC1 252538962 NNDYSYXMCQSYAF-HXUWFJFHSA-N 439.491 1.623 0 50 IDAA Cc1cc(C(=O)N(C)C[C@@H]2CCCN2C(=O)[C@@H]2CCCN2S(C)(=O)=O)c(F)cc1N 1875362906 YGSOZARVWSFEHQ-KSSFIOAISA-N 440.541 1.203 0 50 IDAA O=C(N[C@H](Cc1ccccc1)Cc1cscn1)C(=O)N1CCC[C@@H]1[C@H]1COCC[C@H]1O 2325731673 BBOSSFIDZBVFIN-CWJKEVGVSA-N 443.569 1.802 0 50 IDAA COc1cccc(OCc2cn(Cc3ncoc3CNC(=O)C3(C(N)=O)CCC3)nn2)c1 2325863036 RCKRQQYSPYUMMB-UHFFFAOYSA-N 440.460 1.174 0 50 IDAA COc1ccc2c(c1)O[C@H](C)CN(CC(=O)N1CCC[C@@H](C(=O)N3CCOCC3)C1)C2 12042828 ABAVPTPENVWBGE-IEBWSBKVSA-N 431.533 1.376 0 50 IDAA COc1ccc(N2C(=O)N[C@H](CC(=O)N3C[C@@H]4C[C@H](C3)CN3C(=O)CCC[C@@H]43)C2=O)cc1 888089689 XVKQDGKHTCBIAM-OHQAAIJDSA-N 440.500 1.370 0 50 IDAA NC(=O)[C@@H]1CCCN(CCCNCc2cccc(OCCCCN3CCOCC3)c2)C1 952869747 MHIHARLYLVKSDB-JOCHJYFZSA-N 432.609 1.855 0 50 IDAA Cc1cc(Cl)ccc1C1=CCN(C(=O)C(=O)NC[C@@]2(C)CCS(=O)(=O)N2C)CC1 1875332795 KQCNQVRHDCAALL-HXUWFJFHSA-N 439.965 1.804 0 50 IDAA Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2cccc(Br)c2)n(C)c1=O 832595 JCFLDXXOLMIRIQ-UHFFFAOYSA-N 434.294 1.081 0 50 IDAA CCN1C(=O)C[C@](CC(=O)N2CCNC(=O)CC2)(c2cccc(C(F)(F)F)c2)C1=O 11881026 SKBOBTTVRSTVGC-LJQANCHMSA-N 425.407 1.461 0 50 IDAA c1cnc(CN(CCCN(Cc2cnccn2)Cc2cnccn2)Cc2cnccn2)cn1 83253943 ZZIXKYDMJXOJRE-UHFFFAOYSA-N 442.531 1.941 0 50 IDAA O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@@H]12 216012496 QWYYQZVDWUOKCL-MJGOQNOKSA-N 439.907 1.003 0 50 IDAA CC(C)(CN1CCOCC1)CN1CC[C@H](N2CCN(CCc3ccccc3)CC2)[C@@H](O)C1 248223471 IPENFWJDWFSHAD-DQEYMECFSA-N 444.664 1.640 0 50 IDAA COc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCN(Cc1cc(C)ccc1C)CC2 299759751 OUFAYXLFRDJCJX-UHFFFAOYSA-N 438.572 1.920 0 50 IDAA COCCOCc1cccc(S(=O)(=O)Nc2cccc(-n3ccc(C(N)=O)n3)c2)c1 1875254465 UGNIOLCNQHGDNR-UHFFFAOYSA-N 430.486 1.935 0 50 IDAA CCCN1C(=O)[C@](NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C(C(=O)OC)=C1C 4058176 BOQUCBRMVHNPOT-INIZCTEOSA-N 435.424 1.547 0 50 IDAA CC(C)Cn1cc(C(=O)NC2CCCCC2)c(=O)c(C(=O)N[C@H]2CCCCNC2=O)c1 14988371 CNCDRGGPTHZEKS-IBGZPJMESA-N 430.549 1.965 0 50 IDAA O=C(CSc1nc(O)c2cc(I)ccc2n1)N1CCOCC1 16399875 WHYRPEJIQZYRJV-UHFFFAOYSA-N 431.255 1.891 0 50 IDAA O=C1C[C@@H](C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)CN1Cc1ccncc1 827696756 VNJFRSOLNNVQPX-CYBMUJFWSA-N 440.451 1.649 0 50 IDAA COc1ccc(CNC(=O)C[C@H]2NC(=O)N(Cc3ccc(OC)c(OC)c3)C2=O)cc1 886025737 YTRCLCVJZHQZDM-QGZVFWFLSA-N 427.457 1.839 0 50 IDAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N(C)CCO)cc(c1)-n1ccnc1-2 1875241660 VQUDUIVSEYLIFO-UHFFFAOYSA-N 436.468 1.621 0 50 IDAA NC(=O)C1(C(=O)N[C@@H]2CN(C(=O)c3cccc(-n4ccnn4)c3)CC3(CCC3)C2)CCC1 1875359219 YGLPFNLKAFAHOQ-KRWDZBQOSA-N 436.516 1.424 0 50 IDAA O=C(CN1C(=O)CCC1=O)N=[S@@]1(=O)CCCN(C(=O)c2cnc3ccsc3c2)CC1 2332238588 DUSGDLVPJMQWOV-SSEXGKCCSA-N 448.526 1.286 0 50 IDAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cnn(C)c3)CC2)C1=O 14539720 VDOYJEMDGSIZJQ-UHFFFAOYSA-N 439.516 1.435 0 50 IDAA COCCn1c(CN2CCC[C@@H](CN3CCCC3=O)C2)cnc1S(=O)(=O)CC1CC1 15074149 XVOAQOJZBVNQRB-GOSISDBHSA-N 438.594 1.548 0 50 IDAA Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)cc1C 38541700 HKLSQIRDZDKBNZ-UHFFFAOYSA-N 431.562 1.749 0 50 IDAA C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1 97756593 JFIFBWVNHLXJFY-UHFFFAOYSA-N 449.676 1.919 0 50 IDAA in-vitro CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@@H](O)CN1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1 222020015 YBRVYXFABSNUBU-FYZZASKESA-N 426.623 1.597 0 50 IDAA Cc1cc(C(=O)N2CCc3nnc(O)cc3C2)cc(C(=O)N2CCc3nnc(O)cc3C2)c1 1330138665 XMRHVRUZBAAXLM-UHFFFAOYSA-N 446.467 1.383 0 50 IDAA CCNCc1ccn(Cc2cn(CC(=O)Nc3cc(C)ccc3-c3n[nH]c(C)n3)nn2)n1 1875316447 RUFOFOUAQFSARJ-UHFFFAOYSA-N 434.508 1.673 0 50 IDAA O=C(O)c1ccc(-n2cc(C[C@H](C(=O)NC3CN(c4ccccn4)C3)C3CC3)nn2)cc1 1875357031 YIUUIAQGDUBVMN-FQEVSTJZSA-N 432.484 1.934 0 50 IDAA O=C(O)C[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2)c1ccccc1 2325897019 MNJAOJBVSBNLNQ-ROUUACIJSA-N 435.436 1.393 0 50 IDAA COCc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325897112 OTNHYAZUDKQIEO-QGZVFWFLSA-N 443.481 1.395 0 50 IDAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 2875427 IPGGYGCCQBYRNN-UHFFFAOYSA-N 445.497 1.626 0 50 IDAA O=C1NCCN(CCCc2ccccc2)[C@@H]1CC(=O)N1CCN(Cc2cccnc2)CC1 12449322 QPZDFZFBVDJCAM-HSZRJFAPSA-N 435.572 1.549 0 50 IDAA Cn1cc(CN2C[C@H](OCc3ccncc3)CN(C(=O)c3ccsc3)CC2=O)cn1 14541483 CQDGNDNPZKLVFS-IBGZPJMESA-N 425.514 1.947 0 50 IDAA Cc1cc(C(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)CN(C)C)n3CC2)c(C)o1 14959092 OMPICKJKYJEFHB-GOSISDBHSA-N 430.553 1.951 0 50 IDAA COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)C3=NN4CCCN=C4N3)c2C)c1 952894611 SHBFBEQTEKHQHT-GOSISDBHSA-N 437.504 1.376 0 50 IDAA C[C@@H]1c2ccccc2CN1C(=O)CN1C(=O)CC[C@@H](N2Cc3ccc(N)cc3C2=O)C1=O 1776004474 SIXQQOKNTFICHD-JLTOFOAXSA-N 432.480 1.846 0 50 IDAA C[C@](COc1ccccc1)(NC(=O)CN1C(=O)Cn2c(cc3ccccc32)C1=O)C(N)=O 2325861244 KJIFUMJEZKBBAQ-HSZRJFAPSA-N 434.452 1.063 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NS(=O)(=O)c4ccc5c(c4)CCO5)ccc3C2=O)C(=O)N1 2325897563 ZHZUOCGEWYBQFZ-KRWDZBQOSA-N 441.465 1.183 0 50 IDAA O=C(N=[S@]1(=O)CCCN(C(=O)[C@@H]2[C@H]3COC[C@H]32)CC1)c1cnc(-c2ccccn2)s1 2332238863 OLTBPKLHXMTLTJ-QXVJOHRLSA-N 446.554 1.938 0 50 IDAA COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC 1072711 HLFNUXFMGOPVQK-UHFFFAOYSA-N 445.501 1.120 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CNCCc3cnccn3)cc2)CC1 11874855 JVBLRJGSULENSR-NRFANRHFSA-N 428.533 1.434 0 50 IDAA O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3cnn(-c4ccccc4)c3)C[C@H]12 14749904 QOWOEVAHJRRAPK-FCHUYYIVSA-N 431.496 1.332 0 50 IDAA COc1ccc(OC[C@@H](O)CN(C)C)c(CN2CCN(c3nc(C)cnc3C)CC2)c1 15065525 YSBXBBLOFPEHGF-FQEVSTJZSA-N 429.565 1.726 0 50 IDAA O=C(NCc1ccccc1Cn1cccn1)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 19335336 SJOIUXOCHVRJAR-NRFANRHFSA-N 425.533 1.118 0 50 IDAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCOCC3)CC2)cc1 245256302 OHINISDXECQGMA-IYARVYRRSA-N 437.562 1.055 0 50 IDAA O=C1C[C@H](C(=O)N2CCC3(CC2)CN(CCCCc2ccccc2)C(=O)CCO3)CN1 1704303633 MURZTYYIIKRZQT-FQEVSTJZSA-N 427.545 1.756 0 50 IDAA COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N[C@@H](C)CCN(C)C)cs2)cc1 1875303844 PVCZGMVQRJMOGU-ZDUSSCGKSA-N 426.564 1.951 0 50 IDAA COC(=O)C[S@](=O)c1ccc(-c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 1875357069 XYTHQSZZGAUMOO-OKXSDPAFSA-N 440.477 1.395 0 50 IDAA C[C@H]1CN(c2ccc(C(=O)Nc3ccc(CC(=O)NCC(=O)O)cc3)cn2)C[C@@H](C)O1 1875359995 WAJOJLQXJTXQKY-GASCZTMLSA-N 426.473 1.691 0 50 IDAA O=C(CN1C(=O)CCC1=O)N[C@@]12CCC[C@H]1N(C(=O)c1cc3c([nH]1)CCCC3=O)CCC2 2332239572 OEKCTMLYYOMDHB-WZONZLPQSA-N 440.500 1.326 0 50 IDAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC 1183497 UKYPRZKPVPKUKA-UHFFFAOYSA-N 436.486 1.986 0 50 IDAA COc1cc2c(cc1OC)CN(C(=O)CC1(n3cccc3)CCOCC1)[C@H](C(N)=O)C2 263585224 GMDORJNTVGHPEA-SFHVURJKSA-N 427.501 1.840 0 50 IDAA biogenic CCCN([C@H](C)C(=O)Nc1ccccc1)S(=O)(=O)c1cnc2c(c1)c(O)nc(=O)n2C 488704574 YPHYEAQHLQRQKC-CYBMUJFWSA-N 445.501 1.462 0 50 IDAA CC(=O)N1CCCNC(=O)c2nn(C)c3c2C[C@@H](CC3)N(CCC(C)C)C(=O)CCC1 1875241250 RMTRWZOUDGWXHI-GOSISDBHSA-N 431.581 1.914 0 50 IDAA CCN(Cc1cn(C)nn1)C(=O)Cc1ccc(CC(=O)N(CC)Cc2cn(C)nn2)cc1 2325736904 YPPAEVMTCVYDNW-UHFFFAOYSA-N 438.536 1.126 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCCC[C@H]4c4cncnc4)ccc3C2=O)C(=O)N1 2325901390 CBPBUGOZNMMVTJ-RBUKOAKNSA-N 433.468 1.605 0 50 IDAA O=C1NCCCN(Cc2cnc[nH]2)CCCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 2356134984 LLNULYIDJCDJDQ-QYXIYQDXSA-N 448.571 1.848 0 50 IDAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2 1141159 RSQQRBWXLNIFHF-UHFFFAOYSA-N 449.504 1.712 0 50 IDAA O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccccc1F 9427173 JROCGMAEBVIGOF-UHFFFAOYSA-N 434.497 1.415 0 50 IDAA O=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)c1ccc(F)cc1F)CC2 11790813 SXWDSSUCNKQDQE-UHFFFAOYSA-N 440.454 1.899 0 50 IDAA O=C1NCCN(CCCc2ccccc2)[C@H]1CC(=O)N1CCN(Cc2cccnc2)CC1 12449321 QPZDFZFBVDJCAM-QHCPKHFHSA-N 435.572 1.549 0 50 IDAA COc1ccc(CCN2C(=O)[C@@H](CC(=O)N[C@H](C)c3nnc4ccccn34)N=C2O)cc1 252571346 XWHYYXJRZNQHKP-RHSMWYFYSA-N 436.472 1.673 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2cccc(CN(C)Cc3cnccn3)c2)CC1 12052284 AOMLZYFZBQAVDZ-OAQYLSRUSA-N 428.533 1.733 0 50 IDAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(C(=O)c2cnsn2)C3)cc1 14537164 NJORIEGTIGHVBO-UHFFFAOYSA-N 440.529 1.886 0 50 IDAA O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)NCc3ccccc3)C[C@H]12 14731891 PWSIELCRPWUZCC-VQTJNVASSA-N 438.553 1.841 0 50 IDAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](NCCCN1CCOCC1)CC2 14746094 BLWIDKODUDGNRK-HXUWFJFHSA-N 425.577 1.862 0 50 IDAA COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cccc(F)c4N4CCOC[C@H]43)C2=O)cc1 230156800 NGBGJZGLWQIINZ-JTSKRJEESA-N 425.416 1.865 0 50 IDAA CNS(=O)(=O)NC1CCN(C(=O)c2scc(C)c2I)CC1 328591428 OCTPJXUINGSIGO-UHFFFAOYSA-N 443.332 1.320 0 50 IDAA CC(C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)NCc1cccn1C 409413285 SRCKMQOXVIGDOG-LLGFUMIMSA-N 425.533 1.657 0 50 IDAA CN(C)C(=O)CNC(=O)c1ccc(NC(=O)NCc2cccc(C(N)=O)c2)cc1Cl 494341941 SCTOXFFNQYMMEG-UHFFFAOYSA-N 431.880 1.579 0 50 IDAA O=C1NC(=O)C2(CC(NC(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)C2)N1 2325823603 ZEDRNUBBAVZIBK-XYEKJYRLSA-N 425.272 1.455 0 50 IDAA CC[C@@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 637224 OFJXVAYQYXWDET-KGLIPLIRSA-N 431.493 1.093 0 50 IDAA COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)c1 4058268 RYZDOQKAVMTMEV-UHFFFAOYSA-N 433.530 1.673 0 50 IDAA O=C(O)[C@H]1CN(C(=O)C(=O)N2CCCC[C@H]2c2nc(-c3ccccn3)cs2)CCO1 2325829573 MYRIMOVUBJBVHX-JKSUJKDBSA-N 430.486 1.571 0 50 IDAA COC(=O)CN(C)C(=O)[C@@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1 11782356 KBAYIFUAOLBHSX-CQSZACIVSA-N 434.518 1.190 0 50 IDAA COc1ccc(CN2CCC(n3cc(C(=O)NCCN(C)C)nn3)CC2)c(OC)c1C 12158040 YARCEDJCQIXNAZ-UHFFFAOYSA-N 430.553 1.732 0 50 IDAA COc1ccc(CN2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1 19741248 MTYLHGKKGLQJTJ-UHFFFAOYSA-N 427.530 1.824 0 50 IDAA Cc1nc(-c2c3n(c(=O)n(CC(=O)NCc4ccccc4Cl)c2=O)CCCC3)no1 169763883 YSOVUYVUUQRHNU-UHFFFAOYSA-N 429.864 1.675 0 50 IDAA Cn1c(O)nc2ccc(S(=O)(=O)N[C@H]3CCCN(Cc4cccs4)C3)cc2c1=O 825631835 LNECXRHSMQVLKO-ZDUSSCGKSA-N 434.543 1.644 0 50 IDAA Cc1nc2nc[nH]n2c(=O)c1CCC(=O)N(Cc1ccccc1)Cc1cccc(C(N)=O)c1 1875255552 RDLWLDOBUXOBIH-UHFFFAOYSA-N 444.495 1.987 0 50 IDAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCSc1ncn[nH]1 19866205 HUBFGKQEYJFJNH-CQSZACIVSA-N 442.467 1.423 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1C 72115818 RBZGVUBHKKGAOA-UHFFFAOYSA-N 430.578 1.356 0 50 IDAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)CCCn2cncn2)CCCN1 1875240970 LXYFVHMXWNJDAZ-HXUWFJFHSA-N 440.548 1.477 0 50 IDAA COC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 1875256330 WELGZGLNUGNJKZ-LJQANCHMSA-N 435.488 1.278 0 50 IDAA O=C(O)c1ccccc1CCC(=O)N1CCO[C@H](Cn2cc(-c3cncs3)nn2)C1 1875327519 YDRRFTLLGVZINH-HNNXBMFYSA-N 427.486 1.960 0 50 IDAA C=CC(=O)N1CCC[C@@H](C(=O)N2C[C@@H](NC(=O)OC(C)(C)C)[C@H](c3ccnn3C)C2)C1 1875371569 FXSNRLBBZNOKNB-BRWVUGGUSA-N 431.537 1.664 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CC[C@@H](c5nccs5)C4)ccc3C2=O)C(=O)N1 2325898153 VJNYSJKCJVVUIS-MLGOLLRUSA-N 439.497 1.926 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2nc(C)c(C)s2)c1OC 12595632 VJRRSKAHKCOUIL-KRWDZBQOSA-N 446.573 1.827 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1)c1ccccc1Cl 14741227 CPQPRBYIBIJFCJ-SNRMKQJTSA-N 427.888 1.755 0 50 IDAA COc1ccc(OC)c(CN2CCc3nnc(CNC(=O)[C@H]4CCCN(C)C4)n3CC2)c1 14889598 UZCUDRQJKCIEHV-KRWDZBQOSA-N 442.564 1.312 0 50 IDAA O=C(NC[C@@H]1CCCO1)NC1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 263616719 KEVCUGSIJYLERT-SIKLNZKXSA-N 440.548 1.992 0 50 IDAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCCN1CCOCC1)C2)c1cccc(F)c1 299779276 DYGGLZHAKCSQCI-CQSZACIVSA-N 446.504 1.728 0 50 IDAA CN1CCC(CNC(=O)c2c(N3CCOCC3)noc2-c2ccccc2)(N(C)C)CC1 1704312528 SXZIMWYUACFEQL-UHFFFAOYSA-N 427.549 1.934 0 50 IDAA CC(=O)c1cc(C(=O)N2CCC[C@H](C3(NC(=O)CN4C(=O)CN(C)C4=O)CC3)C2)cs1 1875328364 OBUVEUJEHPDMOV-HNNXBMFYSA-N 446.529 1.346 0 50 IDAA CC[C@@H](C(=O)N1CCC2(CC[C@@H](CNC(=O)c3ccn4nccc4n3)OC2)CC1)N(C)C 1875353511 VWZACZJZUHGYMI-HKUYNNGSSA-N 442.564 1.587 0 50 IDAA Cc1cc(C(=O)NCc2ncoc2C2CN(C(=O)c3ccc(C(N)=O)cc3)C2)cc(O)n1 1875360418 HPXGGKJYGSEZKT-UHFFFAOYSA-N 435.440 1.352 0 50 IDAA CCn1cc(C(=O)N=[S@@]2(=O)CCCN(C(=O)CN(C)CCc3ccccc3)CC2)cn1 2332238476 APMUUKOYYVKIHA-WJOKGBTCSA-N 445.589 1.918 0 50 IDAA COc1nc(CC(=O)C2CC2)nc(N(C)C(=O)NS(=O)(=O)c2ccccc2Cl)n1 754148 MDXILNHFGYWCRM-UHFFFAOYSA-N 439.881 1.590 0 50 IDAA O=C1NCCN(Cc2cccc(F)c2)[C@H]1CC(=O)N1CCCN(c2ncccn2)CC1 11661383 SMRHXLXLANSNCP-IBGZPJMESA-N 426.496 1.045 0 50 IDAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2ncc[nH]2)CC(=O)N(Cc2ccc(OC)cc2)C1 14748494 TWAXBLKFEQBZCF-HXUWFJFHSA-N 443.548 1.516 0 50 IDAA CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(OC)cc1)c(=O)n2C 20168563 QHQXPPIBTXODQY-UHFFFAOYSA-N 426.429 1.228 0 50 IDAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)CCCn1cncn1)C2 1857682701 ZBWKBLOFXZTVQS-XQBPLPMBSA-N 433.553 1.341 0 50 IDAA O=C(c1cnc(O)[nH]1)N1CCN(C(=O)c2cc3c(C(F)(F)F)cc(O)nc3o2)CC1 1875257480 SGWMLJMWLRVBGY-UHFFFAOYSA-N 425.323 1.579 0 50 IDAA CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1nc(O)cc(CN)n1 2325849397 OKRHSLJBWSPHJA-HXUWFJFHSA-N 443.529 1.413 0 50 IDAA O=C1CC[C@@H](c2ccc(C(=O)NCCC3(O)CN(C(=O)c4cccc(O)c4F)C3)cc2)N1 2325875750 BBWHLVIDGSSHRT-KRWDZBQOSA-N 441.459 1.489 0 50 IDAA CC(C)(C)[C@H](C(=O)N1CCC[C@@H]1CNC(=O)c1cccc(O)c1F)N1C(=O)CCC1=O 2325877147 KLDKDGOYHGNHMY-YJYMSZOUSA-N 433.480 1.816 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 2768937 CTRANMPOYHMYAR-YZIPPPLESA-N 426.473 1.671 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2C1 8397237 UUJZKFFQBZJFFF-AWNIVKPZSA-N 439.287 1.296 0 50 IDAA COc1ccccc1/C=C/CN1CCc2nnc(CNC(=O)[C@@H]3CCCN(C)C3)n2CC1 12148765 FAPVEGGLRXKIHW-CPSHHHPTSA-N 438.576 1.816 0 50 IDAA COc1ccc(CN2CCN(CCn3cc(C(=O)NC(C)C)nn3)CC2)c(OC)c1C 22853545 BELSQEGLDLLDNT-UHFFFAOYSA-N 430.553 1.560 0 50 IDAA COc1ccc(N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 65362261 LDIWBWWAYAPOOT-UHFFFAOYSA-N 432.546 1.852 0 50 IDAA O=C(Cn1ccn2nc(-c3ccccc3)c(CO)c2c1=O)NCc1ccc2c(c1)OCO2 169752537 HNNPXDGVYLMIHJ-UHFFFAOYSA-N 432.436 1.700 0 50 IDAA O=C1CCCc2cn(nn2)CCOc2ccc(Cl)cc2C(=O)N2CCO[C@@H](CN1)C2 1704328055 XEOWHNSJHSRAPL-INIZCTEOSA-N 433.896 1.304 0 50 IDAA Cn1cc([C@H](O)C2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c(=O)n(C)c1=O 2325702949 FXCDIFUTAAMYSE-LJQANCHMSA-N 447.499 1.163 0 50 IDAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(C(=O)NCC3(O)CCCCC3)c(=O)[nH]2)C1 14960513 YVEMNAFCIVGPKJ-SFHVURJKSA-N 446.592 1.880 0 50 IDAA C[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O 24987108 JLFDJTZWVFZXQU-OAHLLOKOSA-N 436.468 1.324 0 50 IDAA 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O=C(c1cccc(-n2ccnn2)c1)N1C[C@@H]2CCCC[C@@]2(CN=c2ccc3nnnn3[nH]2)C1 1875360289 DSCZTXNRVFGKNQ-HTAPYJJXSA-N 444.503 1.266 0 50 IDAA O=C(O)C[C@H](NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)c1ccccc1 2325896179 SLEQUDWAKJXBPH-ZWKOTPCHSA-N 435.436 1.393 0 50 IDAA COc1cc(C)cnc1C(=O)N1CCC([S@](C)(=O)=NC(=O)C2=NN(C)C(=O)CC2)CC1 2332238938 QHLMVHSZCUYZEN-HKBQPEDESA-N 449.533 1.236 0 50 IDAA CC(=O)N1CCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(C3CCCC3)C2=O)CC1 11782623 QIWOBIBUQIZTOM-HSZRJFAPSA-N 429.492 1.846 0 50 IDAA CCn1cc(C(=O)N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccncc3)C2)cn1 14747870 HQCOSBYMRRPXQN-NRFANRHFSA-N 441.532 1.594 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 14975203 XRUBAVRGAZZZHY-IBGZPJMESA-N 440.569 1.732 0 50 IDAA COc1ccccc1CNC(=O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O 35375653 KGZWQKWMUMQRQK-UHFFFAOYSA-N 433.512 1.895 0 50 IDAA CN(C)S(=O)(=O)N(C)CCOC(=O)Cc1ccc(I)cc1 170617284 KSCKIOJTNAFXKD-UHFFFAOYSA-N 426.276 1.115 0 50 IDAA CCn1nc(C(=O)Nc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1C(F)(F)F 2325896052 PSORLQLYSGWRMU-AWEZNQCLSA-N 449.389 1.935 0 50 IDAA O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 854960 JQJGECLALMKZCR-UHFFFAOYSA-N 431.514 1.796 0 50 IDAA C[C@@]1(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)CCS(=O)(=O)C1 229821765 RAOWCTXLLFDFEP-FZKQIMNGSA-N 428.942 1.079 0 50 IDAA COCCN1C[C@@H](C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)OC(C)(C)C)CC3)CC1=O 408516571 GTDZWXHQHNRHGH-STQMWFEESA-N 438.550 1.959 0 50 IDAA O=C1NCCCN(C(=O)c2ccc[nH]2)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875242593 WUZFMTXYOQJRQD-SXMMONRFSA-N 447.539 1.703 0 50 IDAA CNC(=O)NCCC(=O)NC[C@@H]1CN(C(=O)[C@@H](NC(C)=O)C(C)(C)C)Cc2ccccc21 1875334484 PKMDXVOHSNTHMR-YLJYHZDGSA-N 445.564 1.099 0 50 IDAA O=C(NC[C@H]1C[C@H]2CC[C@H]1N(C(=O)CN1C(=O)CNC1=O)C2)c1ccc(CC2CC2)s1 1875334631 XJWNAANIJUFXMX-BFYDXBDKSA-N 444.557 1.609 0 50 IDAA O=C(NC[C@H]1CC2(CCNCC2)C(=O)O1)N1CCC[C@H]1c1ncc(Br)cn1 2325853952 JDLSXOYLZUBJEW-KGLIPLIRSA-N 438.326 1.771 0 50 IDAA Cc1ccc(NC(=O)N2C[C@H](c3cnn(C)c3)C[C@@H](C(=O)O)C2)cc1N1C(=O)CNC1=O 2325869644 WXJVNGJGMBFPJY-ZIAGYGMSSA-N 440.460 1.507 0 50 IDAA Cc1cc2nc(N3CCC(C(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)CC3)nc(C)c2cc1C 11973601 AJRMDZWHFFDJKI-RTBURBONSA-N 432.546 1.046 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2cccc(CN(C)Cc3cnccn3)c2)CC1 12052288 AOMLZYFZBQAVDZ-NRFANRHFSA-N 428.533 1.733 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCN2CCCCC2)c(OC)c1 12373428 NEYIZNKVWIAWBN-FQEVSTJZSA-N 432.565 1.339 0 50 IDAA COc1cc(CNCCSc2ncn[nH]2)ccc1OC[C@H](O)CN1CCSCC1 12457537 DJSDIQIIGBVMRL-MRXNPFEDSA-N 439.607 1.484 0 50 IDAA COc1cc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)cc(OC)c1 19743497 LWSHTGDIBAQWSC-LJQANCHMSA-N 429.521 1.191 0 50 IDAA O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1 20103222 BAUDZAFXQQCIAE-JOCHJYFZSA-N 449.555 1.160 0 50 IDAA Cc1nc(-c2c3n(c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)c2=O)CCCCC3)no1 169764023 QJALMHDBJAOSGN-UHFFFAOYSA-N 439.428 1.462 0 50 IDAA C[C@@H]1CN(c2ccccc2NC(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 229832607 APBUAPMFJPLGFK-OAGGEKHMSA-N 438.550 1.115 0 50 IDAA O=C(NC1CCN(c2cccnn2)CC1)[C@H]1CCCCN1S(=O)(=O)c1cccs1 469949755 DOWARBHWPYAVOC-MRXNPFEDSA-N 435.575 1.867 0 50 IDAA CC(=O)N1C[C@H](C(=O)N2C[C@H](C[C@@H]3COCC(=O)N3)c3ccccc32)Oc2ccccc21 805258684 LBMZSEJJJJIHLQ-GSHUGGBRSA-N 435.480 1.836 0 50 IDAA O=C(c1ncc(F)cc1F)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857739646 YVBKHEPPKPCBGU-UHFFFAOYSA-N 431.443 1.812 0 50 IDAA Cc1nc(O)cc(C(=O)N2CC[C@H]([C@@H]3CCCN3C(=O)c3cc(C)c4[nH]nnc4c3)C2)n1 1875360181 AMUMVLVNYFYPGE-KSSFIOAISA-N 435.488 1.837 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CNCCn3nc(C)cc3C)cc2)CC1 12579726 QITFCHMIBVEVPQ-QFIPXVFZSA-N 444.576 1.914 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)NCc4ccc(OC)cc4)c2=O)CCCC3)no1 169763862 ULCDWRFHPUVSST-UHFFFAOYSA-N 439.472 1.284 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)NCc4cccs4)c2=O)CCCCC3)no1 169763972 NINGAKYNEGEFBV-UHFFFAOYSA-N 429.502 1.727 0 50 IDAA COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)Cn1c(O)nc2ccccc2c1=O 409413141 DKZSICJNZLBYGL-PXNSSMCTSA-N 428.533 1.842 0 50 IDAA biogenic O=C(N[C@@H]1CC(=O)N([C@H]2C[C@@H]2c2ccccc2)C1)C1CCN(c2ccc3nnnn3n2)CC1 464522410 PZVHIHPNPTXPAM-QRVBRYPASA-N 446.515 1.009 0 50 IDAA CC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1 230217729 KDVSOGNZGNIXIC-WFXMLNOXSA-N 437.562 1.363 0 50 IDAA CC(C)[C@@H](CNS(=O)(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)N1CCN(C)CC1 253427771 GREOSHQOUWOGKK-MRXNPFEDSA-N 438.015 1.294 0 50 IDAA CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N[C@H]1CC(=O)N(C2CCCCC2)C1 484920727 GEDKZBJTKNMIOE-HNNXBMFYSA-N 432.546 1.631 0 50 IDAA C[C@@]1(c2cccc(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c2)NC(=O)NC1=O 915649850 JBUKAXNMKIYOBC-XZOQPEGZSA-N 447.451 1.073 0 50 IDAA O=C1COc2c(cc(C(F)(F)F)cc2NC(=O)N2CCC3(CC2)C[C@@H](O)CNC3=O)N1 1465816475 UKYYOUXSEKKWLU-LLVKDONJSA-N 442.394 1.531 0 50 IDAA NC(=O)COc1cccc2c1CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1 1475317844 VXCSCUFBCBSHIE-UHFFFAOYSA-N 429.498 1.819 0 50 IDAA O=C(NC1CCN(c2cnccn2)CC1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2 1857690993 RAPMWYPSLHHLFA-QMHWCDLVSA-N 428.581 1.042 0 50 IDAA CC(C)C[C@H](NC(=O)c1cccc(C(=O)N[C@H](CC(C)C)C(=O)N(C)C)n1)C(=O)N(C)C 2325705404 QBZHPIXZTFPAFY-KDURUIRLSA-N 447.580 1.547 0 50 IDAA CC(=O)c1nnn(-c2nc(N(C(C)C)C(C)C)nc(-n3nnc(C(C)=O)c3C)n2)c1C 1429288 ZKCRXIRPJXBBQP-UHFFFAOYSA-N 426.485 1.678 0 50 IDAA Cc1nc(CO[C@H]2CN(Cc3cccn3-c3ncccn3)CC(=O)N(C(C)C)C2)no1 14740364 KCVMSUYGHZSVPP-SFHVURJKSA-N 425.493 1.597 0 50 IDAA CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1 20533165 NHTXQCCBYCUSAV-UHFFFAOYSA-N 432.528 1.383 0 50 IDAA COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)cc1OC 252430973 WNDGURXLUQSKEF-LLPLAXKASA-N 439.468 1.646 0 50 IDAA O=C1CC[C@H](CSc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)N1 253418744 QKCVCYZAZVFSLY-GOSISDBHSA-N 446.598 1.959 0 50 IDAA C[C@H](C(=O)NC1CCC(C(=O)N2CCO[C@@H]3C[C@H](N(C)C)CC[C@H]32)CC1)n1cccn1 1875391852 BFJDSHAGNPSMOX-RMXWSMCVSA-N 431.581 1.829 0 50 IDAA O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCC[C@H](n2ccc(O)nc2=O)C1 2325825968 JVLGRCOQSVVPQX-IRXDYDNUSA-N 446.529 1.213 0 50 IDAA COC(=O)CC[C@H](NC(=O)COc1ccc(N(C)Cc2ccc(F)cc2)nn1)C(=O)OC 12035478 QTARJZHYUVCERG-INIZCTEOSA-N 448.451 1.242 0 50 IDAA COc1cccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)c1 67603808 XJFIWKRXELKSDI-UHFFFAOYSA-N 433.534 1.141 0 50 IDAA COc1ccc(CCNC(=O)CC[C@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 206256385 AOGNVPQRXVHREZ-GOSISDBHSA-N 439.468 1.983 0 50 IDAA COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]([C@]3(C)NC(=O)NC3=O)C2)C(C)C)cc1 240756970 HVSCCXLPZWQVBW-YHEJKZAPSA-N 430.505 1.286 0 50 IDAA O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCCCn2ccnc2)CC1 245255170 FVDYDJQIXZKZKC-KESTWPANSA-N 425.533 1.742 0 50 IDAA O=C1[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)N1CCS(=O)(=O)N1CCN(c2ccccn2)CC1 252527769 DIGJCLQWPVZGLW-BZSNNMDCSA-N 447.561 1.129 0 50 IDAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1cccnc1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(Cc3cccnc3)C(=O)[C@H]12 252694709 OROWPZZWTYLNEV-ZEVXLENSSA-N 428.448 1.195 0 50 IDAA CN(C)S(=O)(=O)c1ccc(CNC(=O)c2ccc3nnc(-c4cccn4C)n3c2)cc1 2100482153 BAQVRXKLMDIDNA-UHFFFAOYSA-N 438.513 1.915 0 50 IDAA Cc1cc(CC(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)on1 2100533419 OIDFKVYLRKLIPT-IBGZPJMESA-N 426.517 1.944 0 50 IDAA N[C@@]1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325895504 BWXOUQKMCGNMNM-CYFREDJKSA-N 432.480 1.148 0 50 IDAA COc1ccc(C(=O)N2CCN3C(=O)[C@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]3C2)cc1 14541574 ZDKGEEMQDFOLKB-RBUKOAKNSA-N 427.888 1.743 0 50 IDAA Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2CC(N)=O)n(C)c1=O 57395467 GYUXDHAMGNJMAY-UHFFFAOYSA-N 446.511 1.121 0 50 IDAA COCCCn1cc(C(=O)N(C)[C@@H]2CCN(C(=O)[C@H]3CCCN3c3cnccn3)C2)cn1 2325829720 QMXIQFJZVNAPLG-RTBURBONSA-N 441.536 1.052 0 50 IDAA Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1C 2325887000 PXXIFGZFYVIZPZ-IBGZPJMESA-N 441.509 1.543 0 50 IDAA O=C([C@@H]1CC(=O)N(c2ccccc2)C1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 681974 YZCCIGGSGUDKCX-MRXNPFEDSA-N 438.509 1.333 0 50 IDAA 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N=c1nc(C2CC2)nc(N2Cc3ccccc3C[C@H]2CNC(=O)[C@@H]2CCc3c[nH]nc32)[nH]1 1875389156 DVZPVUPGPOBXPK-ZWKOTPCHSA-N 430.516 1.662 0 50 IDAA O=S1(=O)N(CCCO[C@H]2CCOC2)c2ccccc2N1CCCO[C@H]1CCOC1 2325734274 RWQZKXAAJHVHGU-ROUUACIJSA-N 426.535 1.949 0 50 IDAA CC(C)Cn1c2c(c(=O)[nH]c1=O)[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2 2863661 ZLQIBCZNLNQHJZ-QGZVFWFLSA-N 428.342 1.471 0 50 IDAA Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2)n(C)c1=O 8775123 QHDYOMXVYGKDSZ-UHFFFAOYSA-N 448.483 1.037 0 50 IDAA CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc3ccccc23)CC1 12297664 KBUAMVVLVQRSIZ-OAQYLSRUSA-N 438.528 1.831 0 50 IDAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(CCc4ccncc4)CC3)C2=O)cc1 22852047 FRZYLQAAEFSJLU-NRFANRHFSA-N 436.512 1.751 0 50 IDAA Cc1cc(C)n(C[C@@H]2CN(C(=O)c3ccc(F)c(S(=O)(=O)NC(C)C)c3)CCO2)n1 732120055 UMGKDUQYMPMUML-KRWDZBQOSA-N 438.525 1.867 0 50 IDAA Cc1nc(-c2nccn2C[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)cn1C 1857721327 KFLSHUFIVHSVJY-HXUWFJFHSA-N 426.565 1.941 0 50 IDAA 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COc1c(F)cccc1CN1CCC2(CC1)CN(CC(=O)N1CCOCC1)C(=O)CCO2 1704330033 UKSLSJFROAMPMA-UHFFFAOYSA-N 449.523 1.277 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)N2CCc3[nH]c(=N)sc3C2)C1 1857686061 GIYGRFGMHOYJHT-HYFFOGBASA-N 433.622 1.653 0 50 IDAA Cc1ccc2c(c1)C(=O)NCCN(Cc1nc(C3CC3)no1)CCCC(=O)NCCO2 1857713734 LQMGODMTNVQEEW-UHFFFAOYSA-N 427.505 1.776 0 50 IDAA COc1cc2c(cc1OC)C1(CCN(C(=O)Cn3cc(C)c(O)nc3=O)CC1)OCC2 2356146568 LVCLRRONHULAFL-UHFFFAOYSA-N 429.473 1.365 0 50 IDAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc(C)c(Br)c3C)[C@H]2SC1 2785974 XUYFIZCSLJANOL-IUODEOHRSA-N 443.323 1.411 0 50 IDAA CCN(C[C@@H]1CCCO1)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 12098588 LHWBNWRYPLNCIH-GAJHUEQPSA-N 433.524 1.802 0 50 IDAA CCn1ccnc1CN(C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1OC 12205140 VVSRVLLGRWBYSO-QGZVFWFLSA-N 429.521 1.269 0 50 IDAA O=C(NCc1csc(Cc2ccccc2)n1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 14966494 DLBUYINRJOPOAO-LJQANCHMSA-N 442.585 1.921 0 50 IDAA CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S 254793739 XAWWFIUGBZWPBZ-SIIHOXLZSA-N 427.490 1.700 0 50 IDAA O=C(NCc1ccon1)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1cnccn1)C2 1857708451 UZFXOGABQUIZSC-SFGWALBWSA-N 426.521 1.478 0 50 IDAA Cc1[nH]nc(C(=O)N2C[C@@H](NC(=O)CCc3cn[nH]c3)[C@H](c3cnn(C)c3)C2)c1Cl 1875322188 LEXCOYCEMVJYBQ-LSDHHAIUSA-N 430.900 1.185 0 50 IDAA Cc1nn(C(C)(C)C)cc1C(=O)N1CCN(C(=O)c2cn(-c3cccnc3)nn2)[C@@H](C)C1 2325827705 NXGJVYSFDWGCIH-HNNXBMFYSA-N 436.520 1.909 0 50 IDAA O=C1C[C@@H](C(=O)N[C@H](CNC(=O)c2cccc3sncc23)c2ccccc2)NC(=O)N1 2325850246 RCBYDQSSWOQPIH-JKSUJKDBSA-N 437.481 1.482 0 50 IDAA O=C1CC[C@@H](N2Cc3c(NC(=O)Cc4cnn(-c5ccccc5)c4)cccc3C2=O)C(=O)N1 2325896323 WGGGFOFFLUMQGN-HXUWFJFHSA-N 443.463 1.815 0 50 IDAA Cc1ccccc1[C@@H](C)C(=O)N1CCC[S@](=O)(=NC(=O)CCn2ncn(C)c2=O)CC1 2332238239 IVNUBFIQSIIELG-AUMHUTNHSA-N 447.561 1.311 0 50 IDAA COc1cccc(OC)c1CN1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1 11997292 VQUNYEPMXJEMPF-IBGZPJMESA-N 437.566 1.600 0 50 IDAA CCOC(=O)N1CCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CCOC)C2=O)CC1 12126979 ATFJLWAHIYZGTM-JOCHJYFZSA-N 449.479 1.160 0 50 IDAA COC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2c(F)cccc2Cl)CC1 14953249 AZLZHRNGXLCTOK-KRWDZBQOSA-N 425.888 1.581 0 50 IDAA COc1cccc(CN2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)c1OC 20783704 XTAGAVVDLWLNKG-UHFFFAOYSA-N 425.489 1.919 0 50 IDAA COC(=O)[C@@]12C[C@]3(C(=O)OC)[C@@H]4[C@@H]([C@@H]5[C@@H]1[C@]1(CCC(=O)O1)C[C@H]53)[C@@H]2C[C@@]41CCC(=O)O1 257357927 QUPYCPXBIYTYNR-YKRYSXKFSA-N 430.453 1.392 0 50 IDAA O=C1CCCc2cn(nn2)CCCOc2ccc(F)cc2C(=O)N2CCC[C@@](O)(CN1)C2 1704323997 KOAHFKWDFYTGEH-JOCHJYFZSA-N 445.495 1.306 0 50 IDAA CCOCc1nnc(N2C[C@@H](C(=O)NCc3ccc(C(=O)N(C)C)cc3)CC2=O)s1 1857733134 WSSTYHYNALATSG-HNNXBMFYSA-N 431.518 1.446 0 50 IDAA CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)Nc2ncc(C3(O)CCC3)s2)s1 1875318558 SFZYFWAAMATAOZ-UHFFFAOYSA-N 444.560 1.129 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)Nc4ccc5c(c4)CCC5=O)cc3C2=O)C(=O)N1 2325895516 CCJWPWHMAUHTQC-IBGZPJMESA-N 446.463 1.898 0 50 IDAA C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325895910 MFFOWIWKBIZZLX-IERDGZPVSA-N 446.507 1.799 0 50 IDAA COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl 2884423 ADOLTVMTEATKJU-JTQLQIEISA-N 425.919 1.933 0 50 IDAA CO[C@H]1CN(Cc2cc3c(cc2Cl)OCO3)CC(=O)N(CCCN2CCCC2=O)C1 14533719 PYDQBSUJUOXXKM-INIZCTEOSA-N 437.924 1.740 0 50 IDAA COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccccc1OC)CC2 14537232 NGQZHJBJYWJQGT-UHFFFAOYSA-N 440.500 1.793 0 50 IDAA CCN(CCO)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 15004555 CVSMNSXEGXZDBK-DEOSSOPVSA-N 438.480 1.843 0 50 IDAA Cc1ccc(S(=O)(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 22205896 VYFBBZSNSNLVMN-GLHSZLCASA-N 438.505 1.782 0 50 IDAA CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(N)=O 244866369 VUVQPEDNHSWZRJ-JJXSEGSLSA-N 426.558 1.543 0 50 IDAA O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@@H](CO)Cc1ccccc1 252572359 ZBPMHAWLHCGERF-QZTJIDSGSA-N 439.468 1.540 0 50 IDAA COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)Cc1nc(C)n[nH]1)CCO2 299763986 ZZENBLMNXKESJI-SFHVURJKSA-N 427.505 1.604 0 50 IDAA O=C(C[C@H]1COCCN1S(=O)(=O)c1ccc2nc(O)nc(O)c2c1)c1ccccc1 463870062 IFHCZGRJCPVPTQ-AWEZNQCLSA-N 429.454 1.704 0 50 IDAA C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(CC(=O)NCC(=O)O)cc3)cn2)C[C@@H](C)O1 1875359997 WAJOJLQXJTXQKY-HUUCEWRRSA-N 426.473 1.691 0 50 IDAA O=C1C[C@@H]2CCCCN2CCCCN(c2ncc(F)c(N3CCOCC3)n2)CCCN1 2100533239 HDTJULMWEPOXPK-SFHVURJKSA-N 434.560 1.803 0 50 IDAA O=C1CC[C@H](N2Cc3c(C(=O)N4CCOc5c(F)cccc5C4)cccc3C2=O)C(=O)N1 2325895660 GFCOHCLQGJURLI-SFHVURJKSA-N 437.427 1.622 0 50 IDAA Cc1ccccc1OC[C@@H](O)Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C 629399 FETCBGZRWUBUOL-AWEZNQCLSA-N 425.445 1.377 0 50 IDAA biogenic COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 8598843 ABPKVBWPJIFGCK-UHFFFAOYSA-N 431.514 1.955 0 50 IDAA CCN1CCC(CCNCc2ccc(OC)c(OC[C@@H](O)CN3CCN(C)CC3)c2)CC1 20513459 ZMTHULHXRKORNR-QHCPKHFHSA-N 448.652 1.894 0 50 IDAA Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O 54263441 YSEIUTKCFYNVNC-UHFFFAOYSA-N 444.539 1.804 0 50 IDAA Cc1cc(S(=O)(=O)N2CC[S@@](=O)C[C@@H]2c2cnn(C)c2)ccc1Br 170613265 PGVIDZIUUIQJPF-IQMFZBJNSA-N 432.365 1.985 0 50 IDAA O=S1(=O)CC[C@@H](S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)C1 920407860 IGVHMSAULYFIHP-MRXNPFEDSA-N 432.567 1.891 0 50 IDAA O=C(Cn1nc(-c2ccccc2)ccc1=O)NCC[C@@H]1NC(=O)c2ccccc2NC1=O 1775968577 UHUXXEPGKVENRT-IBGZPJMESA-N 431.452 1.167 0 50 IDAA CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCNCC2)s1 1857800361 NUGFCMDIWVBOAO-UHFFFAOYSA-N 435.980 1.833 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CNCc3cc(C)n(C)n3)cc2)CC1 12596266 CNUOHEPOHUSMHK-OAQYLSRUSA-N 430.549 1.643 0 50 IDAA Cc1nc(CN2C[C@H](OCc3ccccn3)CN(C(=O)[C@@H]3CCOC3)CC2=O)cs1 14542075 NDEFUAKWLSTPJI-APWZRJJASA-N 430.530 1.639 0 50 IDAA CCN(CCn1cccn1)C(=O)C[C@H]1C(O)=NCCN1Cc1cc(OC)cc(OC)c1 82056137 ZKYKUEYGMKYCFM-FQEVSTJZSA-N 429.521 1.980 0 50 IDAA Cc1cc(S(=O)(=O)N2CC[S@@](=O)C[C@H]2c2cnn(C)c2)ccc1Br 225405784 PGVIDZIUUIQJPF-NPMXOYFQSA-N 432.365 1.985 0 50 IDAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccn1)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccn3)C(=O)[C@H]21 240128352 IQFRIXZUBQWFGI-BLLDVPIVSA-N 426.432 1.450 0 50 IDAA CNC(=O)NC(=O)[C@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)c1ccccc1 245264981 FGSJQBIFYRMZQY-NZCGUCNHSA-N 430.461 1.227 0 50 IDAA O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)N1CCC(O)(Cc2ccccc2F)CC1 1343969963 CVECYRJZCKBLFY-MRXNPFEDSA-N 436.509 1.983 0 50 IDAA O=C(N[C@H]1COCCN(C(=O)c2csc3nnsc23)C1)[C@H]1CSCCS1 1875345547 BCJFYHMDWDIBIB-MWLCHTKSSA-N 430.602 1.559 0 50 IDAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCn3cccn3)cc2Cl)CC1 11880033 IETIVZOOFNSALQ-UHFFFAOYSA-N 426.926 1.769 0 50 IDAA COc1ccccc1OCC(=O)NC[C@H]1CCCN(C(=O)Cn2nc3ccccc3n2)C1 14948719 XCXQQYNFKYQEQI-QGZVFWFLSA-N 437.500 1.874 0 50 IDAA COc1ccc(OC)c(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c1 19800277 VYKLIEIBTDEGCC-UHFFFAOYSA-N 447.557 1.814 0 50 IDAA Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1 19999869 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COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3ccc(O)cc3)C2)nn1 12219183 LPOFWOFTSIRAKQ-KNQAVFIVSA-N 449.511 1.945 0 50 IDAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NC[C@H]3COCCO3)cc2Cl)CC1 14967004 SJBXLGKTWLTOFA-HNNXBMFYSA-N 432.926 1.288 0 50 IDAA CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 19643046 GUTYIZPFXARXOI-SFHVURJKSA-N 447.605 1.511 0 50 IDAA O=C1CCC(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)=NN1 20782758 YSYDWULLXNVBOI-FQEVSTJZSA-N 439.560 1.616 0 50 IDAA Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)c1 33318514 WHQZRVIOKOARGX-UHFFFAOYSA-N 444.605 1.665 0 50 IDAA Cn1cc(N2CCC[C@H](N3CCN(C(=O)C4(c5ccc(F)cc5)CC4)CC3)C2=O)cn1 170593265 QQENLLDNSOXYTL-FQEVSTJZSA-N 425.508 1.931 0 50 IDAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C(=O)O)cc2)c1C 225634749 VRAPKAAOGHZCCU-FPCVCCKLSA-N 433.442 1.685 0 50 IDAA CCOC(=O)N1CCN(C(=O)CN[C@@H]2[C@H](C)CCN(C(=O)OC(C)(C)C)[C@@H]2C)CC1 239667187 BPGQECNLLJJHQE-JFIYKMOQSA-N 426.558 1.911 0 50 IDAA O=C(NC[C@@]1(O)CCOc2ccccc21)C1CCN(S(=O)(=O)c2cccnc2)CC1 1875327296 UJCQQDOLEACDPM-NRFANRHFSA-N 431.514 1.269 0 50 IDAA CC(C)(C)OC(=O)Cn1ccc(=NC(=O)NCCS(=O)(=O)NC2CCCCC2)[nH]1 2325852633 NBDYXYURBDZFFW-UHFFFAOYSA-N 429.543 1.020 0 50 IDAA CCn1ccnc1CN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(OC)c1OC 12205131 VVSRVLLGRWBYSO-KRWDZBQOSA-N 429.521 1.269 0 50 IDAA O=C(NC[C@H]1COCCO1)c1ccc(CN2CCC(Cc3ccccc3)CC2)[nH]c1=O 12278446 FJDUEGQAXVIBGD-NRFANRHFSA-N 425.529 1.975 0 50 IDAA CN1CCN(CCCNC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)[C@@H](c2ccccc2)C1 229540821 PJSFWMUDPZRYJK-QZTJIDSGSA-N 426.483 1.892 0 50 IDAA O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)NC[C@H](O)c1ccc(Cl)cc1 748465619 PNEKXDAXDHSMHP-SFHVURJKSA-N 431.924 1.807 0 50 IDAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ncc[nH]4)cn1c23 888103934 MBKDTKCTSVXVHT-LBPRGKRZSA-N 426.452 1.821 0 50 IDAA CC[C@@H](CNS(C)(=O)=O)NC(=O)[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1 1460196874 UDWCXFJAFAJIJJ-SJORKVTESA-N 425.551 1.138 0 50 IDAA CC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3csc(-c4ncccn4)n3)CC2)[C@H]1O 1704325791 RRWSGGPNROHJSJ-RBUKOAKNSA-N 431.518 1.251 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2nc(C)cc(C)n2)C1 1857688183 WRSNGHBABKLBIV-ZFGGDYGUSA-N 429.609 1.965 0 50 IDAA CC1(Cc2ccccc2)CN(C(=O)C(=O)NCc2ccc(N3CCCS3(=O)=O)cc2)C1 1875259120 DTZUOQDHQDWSMU-UHFFFAOYSA-N 441.553 1.934 0 50 IDAA O=C(CN1C(=O)CCC1=O)N1CCCC2(CCN(C(=O)c3cc4ncccc4[nH]3)CC2)C1 1875360592 JEHAGWSTKCQOMG-UHFFFAOYSA-N 437.500 1.557 0 50 IDAA C=CC(=O)N1CCC(C(=O)N2CCC[C@@H](S(=O)(=O)N3CCc4ccccc43)C2)CC1 1875365109 MXVWTZUETSPMBS-LJQANCHMSA-N 431.558 1.795 0 50 IDAA Cn1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Br)cc2)c(O)nc1=O 2325822323 QEOLDNINAVUCTH-UHFFFAOYSA-N 430.280 1.439 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCC[C@@H](c5cccnc5)C4)ccc3C2=O)C(=O)N1 2325895672 GKIXVNJILRRJFT-YLJYHZDGSA-N 432.480 1.862 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NC(=O)N[C@@]4(c5ccccc5)CCOC4)ccc3C2=O)C(=O)N1 2325897113 OUAOBRRTINPVKS-CYFREDJKSA-N 448.479 1.885 0 50 IDAA Cc1n[nH]c(C)c1C(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NC2CC2)C1 2356142597 YZIVSNFOYLZPCG-HFJQGTKSSA-N 429.565 1.638 0 50 IDAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)CCC(N)=O)CC1=O 14533386 CVWYSMJIFBLUGY-MRXNPFEDSA-N 445.438 1.815 0 50 IDAA COC(=O)CCN1CCc2c(c(C(=O)NC3CC3)nn2CCc2ccc(OC)cc2)C1 14743959 NBQYQDXRESKDBX-UHFFFAOYSA-N 426.517 1.948 0 50 IDAA COc1ccc(NC(=O)c2cn(CCNC(=O)c3cccc(OC)c3OC)nn2)cc1 14975969 VIYXJBUDMZOZIW-UHFFFAOYSA-N 425.445 1.986 0 50 IDAA O=C(NCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 19860575 HWLTWWFMBQRUEX-QGZVFWFLSA-N 429.970 1.330 0 50 IDAA Cn1nnc(-c2ccc(C(=O)N[C@@H]3C4CN5CCN(C4)CC3(c3ccccc3)C5)cc2)n1 670471868 VXISKJRKQXTGBN-KWLQHXCVSA-N 429.528 1.175 0 50 IDAA Cc1ccc(S(=O)(=O)NCCCNC(=O)c2cn(CC[C@H]3CCCCN3)nn2)cc1 825176931 VDSPSBDWISDLDT-QGZVFWFLSA-N 434.566 1.217 0 50 IDAA Cc1nc(CCNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCNC3)nc2c1CCC2 1857692896 YZFOIGYNDKCDNM-YDIMBITNSA-N 427.593 1.413 0 50 IDAA CCC(=O)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2c(C)n[nH]c2C)C1 1857709694 MDUXERCNOUSVBL-DNVFCKCGSA-N 431.581 1.772 0 50 IDAA NC(=O)C1CCN(CC(=O)Nn2cnc3scc(-c4ccc(F)cc4)c3c2=O)CC1 1875257608 OXLGTJQBFGXLQL-UHFFFAOYSA-N 429.477 1.532 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCN3C(=O)[C@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]3C2)cc1 14743040 SCLLRPDHDZKXEG-RBUKOAKNSA-N 447.944 1.591 0 50 IDAA O=C(c1cn[nH]c1)N1C[C@@H]2[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)[C@H]3CC[C@]2(C1)O3 1704299737 RNENNRCBDWBLKX-DODZYUBVSA-N 436.921 1.661 0 50 IDAA C[C@@]1(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@@H]2Cc3ccccc3O2)CCNC(=O)C1 1875343967 AJAAQDBEXTXBCC-DPQLKAKJSA-N 433.508 1.805 0 50 IDAA CCOc1ccc(S(N)(=O)=O)cc1-c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 1875356269 MXFDVPJYGMOAGZ-QGZVFWFLSA-N 443.481 1.161 0 50 IDAA CC(C)[C@H](CNC(=O)c1nnn2c1C(=O)NCC2)NC(=O)[C@@H](C)OC1CCCCCC1 2325826926 QBAWHOOEHSDSSE-ZBFHGGJFSA-N 434.541 1.020 0 50 IDAA Cc1nc(CO[C@@H]2CN(Cc3cccn3-c3ncccn3)CC(=O)N(C(C)C)C2)no1 14740365 KCVMSUYGHZSVPP-GOSISDBHSA-N 425.493 1.597 0 50 IDAA CSc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1C(=O)N1CCOCC1 16649638 NGCPRADNSSTHTR-UHFFFAOYSA-N 435.527 1.781 0 50 IDAA Cc1ccc(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2ccc(C)c(C)c2)cc1C 241173077 KFVAIBWGKZGGQW-UHFFFAOYSA-N 440.587 1.882 0 50 IDAA O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O 409413662 JXSYFQMYLKJVGB-CRAIPNDOSA-N 427.482 1.189 0 50 IDAA Cc1ccc(NC(=O)C2CCN(C(=O)C(=O)Nc3ccc(CCC(N)=O)cc3)CC2)nc1 1875254291 GBCPSJLNSXIAHJ-UHFFFAOYSA-N 437.500 1.624 0 50 IDAA NS(=O)(=O)c1ccc(CCNC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 2467377 VPQTWMUTRDNJLV-UHFFFAOYSA-N 442.946 1.653 0 50 IDAA COCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12 8680299 NPHRSTSBVOPAHK-UHFFFAOYSA-N 444.875 1.540 0 50 IDAA O=C(CCC1CCN(C(=O)CN2CCOC2=O)CC1)N[C@H]1CCN(Cc2ccccc2)C1 15072469 KRMOYZPVQPVOAJ-NRFANRHFSA-N 442.560 1.848 0 50 IDAA O=C1CCCN1CCC(=O)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 19794356 DWFVXAOPNUAFRR-FQEVSTJZSA-N 442.560 1.536 0 50 IDAA CN1CCN(CCCNC(=O)CNC(=O)Cc2cccc(F)c2)[C@@H](c2ccccc2)C1 226885344 JLQDROJYGAKEAD-JOCHJYFZSA-N 426.536 1.979 0 50 IDAA COc1ccc([C@@H](CC(=O)NCCC(=O)O)c2c(O)cc(C)oc2=O)c(OC)c1OC 253413088 SZTXUMDSGDTUNL-CYBMUJFWSA-N 435.429 1.793 0 50 IDAA biogenic Cc1nccc(CN2[C@H]3CC[C@@H]2CNC(=O)c2cc(F)ccc2OCCNC(=O)C3)n1 1857708378 QPNVQUMMOGIXEV-ZWKOTPCHSA-N 427.480 1.586 0 50 IDAA Cc1nn([C@H]2CCOC2)cc1C(=O)N1CCO[C@H](Cn2cc(-c3ccc(F)cn3)nn2)C1 1875320069 FJOZXYNLWMNTIZ-IRXDYDNUSA-N 441.467 1.487 0 50 IDAA O=C(OCCNC1=NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 2482756 UNEIADXOBNBOGV-CYBMUJFWSA-N 447.900 1.975 0 50 IDAA Cc1nccn1CC[C@@H](NC(=O)CCn1nnnc1CN1CCOCC1)c1ccccc1 12431659 VEKGJXFFWDRPRY-HXUWFJFHSA-N 438.536 1.348 0 50 IDAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(OC)c(O)c2)CC3)o1 20210936 HOYUSIWORGNYHQ-UHFFFAOYSA-N 441.488 1.720 0 50 IDAA O=C1CC[C@@H](C(=O)N2CCN(c3ccccc3Cl)CC2)CN1CCN1CCOCC1 23339408 OSWRPOQXDDUYQF-GOSISDBHSA-N 434.968 1.559 0 50 IDAA Cc1cccc(CN2CCN(C(=O)c3nc(C)n(-c4n[nH]c(C(F)(F)F)n4)n3)CC2)c1 474352614 STUHFYSSTSFZRA-UHFFFAOYSA-N 434.426 1.979 0 50 IDAA O=C(c1nn(-c2ccc(F)cc2)ccc1=O)N1CCC[C@@H](CNS(=O)(=O)C2CC2)C1 807900502 YTBVVUXPIPFYGL-AWEZNQCLSA-N 434.493 1.306 0 50 IDAA Cn1ccnc1[C@]1(CNC(=O)c2ccc(OCC3CCCCC3)cc2)NC(=O)NC1=O 1875328785 MRJYXWVFSNZVFM-QFIPXVFZSA-N 425.489 1.844 0 50 IDAA COCc1noc([C@@H]2C[C@@H]2C(=O)N[C@@H](C)C[C@@H](C)NC(=O)[C@@]23CC[C@@H](OC)[C@@H]2CC3)n1 2325838848 AQCFQCJINXNFBA-GCSNYWBISA-N 434.537 1.924 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4ccc(Cl)cc4)CN3C2=O)cc1 14537127 GTUISUAQVPWVAM-WDSOQIARSA-N 427.888 1.789 0 50 IDAA COCc1c(C(=O)NCCN2CCOCC2)c(=O)cc(C)n1CCCc1ccccc1 14955880 HQUYMDAHFTZRFE-UHFFFAOYSA-N 427.545 1.998 0 50 IDAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1ccncc1)CC2 20601223 OHZSCKLVRPQPSU-IBGZPJMESA-N 426.565 1.697 0 50 IDAA CS(=O)(=O)N(Cc1ccc(C(=O)NCCN2CCOCC2)cc1)c1ccccc1F 67630244 BFJGAHPTOCUVES-UHFFFAOYSA-N 435.521 1.854 0 50 IDAA 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Cc1ccccc1[C@@]1(CC(=O)N2CCNC(=O)CC2)CC(=O)N(Cc2ccccc2)C1=O 15007229 BSENHPQLSJGPEC-RUZDIDTESA-N 433.508 1.931 0 50 IDAA O=C1CCCN1CCC1CCN(Cc2cccc(OC[C@@H](O)CN3CCOCC3)c2)CC1 15075045 PBYDAEWXAJEXRW-QHCPKHFHSA-N 445.604 1.983 0 50 IDAA O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 18143441 IWMLCAVOPVNHSI-HOTGVXAUSA-N 443.485 1.391 0 50 IDAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2c(C)n[nH]c2C)cc(OC)c1 20784530 PMJFNMPPXVDGEK-HXUWFJFHSA-N 429.521 1.393 0 50 IDAA O=C(O)c1ccnc(-c2cn([C@H]3C[C@H](C(=O)N4CCN(C[C@H]5CCCO5)CC4)C3)nn2)c1 1875356748 WLNYTZPYJQLOHT-KZNAEPCWSA-N 440.504 1.313 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)Nc4ccc5c(c4)CCC5=O)cc3C2=O)C(=O)N1 2325895517 CCJWPWHMAUHTQC-LJQANCHMSA-N 446.463 1.898 0 50 IDAA CCc1nnsc1C(=O)N=[S@]1(=O)CCCN(C(=O)[C@@H](C)OC[C@H]2CCCO2)CC1 2332238922 PQVFKNCVXLFBNB-SIJNZQJQSA-N 444.579 1.525 0 50 IDAA O=C(NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1)Nc1ccccc1 4195789 SOSMJMVDIWMCQH-UHFFFAOYSA-N 427.509 1.899 0 50 IDAA 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O=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)N(CCO)CCO)ccc2Cl)c1 2864662 JJHQBWIWWSDVGX-UHFFFAOYSA-N 442.877 1.266 0 50 IDAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(C(=O)NCC3(O)CCCCC3)c(=O)[nH]2)C1 14960509 YVEMNAFCIVGPKJ-GOSISDBHSA-N 446.592 1.880 0 50 IDAA Cc1ccccc1C[C@H](C1CCN(C(=O)CCC(N)=O)CC1)N(C)C(=O)Cn1cccn1 299758259 NNXHTLSHMZEMQE-OAQYLSRUSA-N 439.560 1.765 0 50 IDAA Cn1c(C(=O)N2CCCC[C@H]2CCc2cn(Cc3ccc(C(=O)O)o3)nn2)cnc1O 1875355713 OASAWUXEBPWEBD-AWEZNQCLSA-N 428.449 1.684 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4ccc(N5CCCC5)nc4)cc3C2=O)C(=O)N1 2325886597 BMTWULGHNANHEP-LJQANCHMSA-N 447.495 1.373 0 50 IDAA CCn1ncc(NC(=O)CCn2cc(Br)c(C)n2)c1C(=O)N1CCOCC1 2804818 GBPFXKMYNIZUIX-UHFFFAOYSA-N 439.314 1.672 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2cccc(CN(C)Cc3nonc3C)c2)CC1 11753780 WWTDJBNLDSFDFY-IBGZPJMESA-N 432.521 1.635 0 50 IDAA O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)N1CCN(CCc2ccccn2)CC1 206238212 SZSIDDMMRAUSMM-OAQYLSRUSA-N 435.528 1.322 0 50 IDAA C[C@H](OC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1 239287483 CWMRTBWTJWTHNW-KFKAGJAMSA-N 443.500 1.569 0 50 IDAA COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2ccc(F)cc23)c1 253385990 VDTPQSMPHAKDCF-IHVXWDLPSA-N 429.448 1.988 0 50 IDAA CN(C)c1ccc(-c2nc(CCc3cnccn3)n([C@H]3CCCS(=O)(=O)C3)n2)cn1 1875348704 ZOAJRZNGVYVTJU-KRWDZBQOSA-N 427.534 1.731 0 50 IDAA O=C(CN1C(=O)C(F)(F)Oc2ccccc21)N1C[C@@H]2COCC[C@]2(C(=O)N2CCCC2)C1 1875391934 DBTRMQFTVSUPGX-VFNWGFHPSA-N 449.454 1.492 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)C4(c5cccc(F)c5)CC4)cc3C2=O)C(=O)N1 2325887089 UIIVMWBEHXOKGJ-LJQANCHMSA-N 435.455 1.935 0 50 IDAA CN1C[C@@H](C(=O)N=S2(=O)CCC3(CC2)C[C@@H](NC(=O)CC2CC2)CCO3)CC1=O 2332238307 KNRLFSCCEWHZPS-FEWQLUBMSA-N 425.551 1.087 0 50 IDAA Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21 2775887 TYZFBZPXWYMNOV-UHFFFAOYSA-N 428.499 1.895 0 50 IDAA COCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O 2856043 PBAKRLQCXWIGGS-HNNXBMFYSA-N 449.529 1.865 0 50 IDAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccco2)C3=O)cc1 2899815 UDGDNVDIAUWCLO-UHFFFAOYSA-N 440.389 1.752 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 9306130 ZKSGXQPSMQNOIH-OAHLLOKOSA-N 427.498 1.527 0 50 IDAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cc(F)cc(F)c2)cc(OC)c1 11952893 JIXBJVUXIWYDHI-HXUWFJFHSA-N 433.455 1.989 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCN2CCCCC2)c(OC)c1 12373429 NEYIZNKVWIAWBN-HXUWFJFHSA-N 432.565 1.339 0 50 IDAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C(=O)N4CCOCC4)CC3)C2=O)cc1 18271491 XCBVKILPRWAUEB-IBGZPJMESA-N 443.500 1.066 0 50 IDAA COC(=O)CC1CCN(C(=O)CC[C@H]2NC(=O)N(Cc3ccccc3OC)C2=O)CC1 223235756 IOBBICLMLRCGPL-QGZVFWFLSA-N 431.489 1.698 0 50 IDAA CS(=O)(=O)N1CCN([C@H](c2ccc(F)c(Cl)c2)c2sc3ncnn3c2O)CC1 253414026 WGPKVYQRBRIVEP-CYBMUJFWSA-N 445.929 1.956 0 50 IDAA O=C(NCCNS(=O)(=O)c1cccnc1)Nc1ccc2c(c1)CCC(=O)N2CC1CC1 482604913 GCAIQQUHGVWNHZ-UHFFFAOYSA-N 443.529 1.871 0 50 IDAA C[C@H](NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)c1cc2n(n1)CCCC2 2325896190 SPFXJZJNVOETEB-ORAYPTAESA-N 435.484 1.471 0 50 IDAA COc1cccc(OC)c1CN1CCc2nnc([C@@H](C)NC(=O)C3CCOCC3)n2CC1 11788383 VHPBDAGICQWNBP-MRXNPFEDSA-N 443.548 1.957 0 50 IDAA COCCNCCNC(=O)N1CC[C@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1 1775960624 WROZUUUZPIPAHZ-KRWDZBQOSA-N 428.415 1.583 0 50 IDAA COC(=O)[C@H]1CN(C(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)Cc2ccc(OC)cc21 1875343438 IPNVTDUBDOWGSP-SFTDATJTSA-N 426.469 1.747 0 50 IDAA Cc1cccc(CC(=O)N[C@@H](CC(=O)O)Cc2cn(-c3ccc(CO)cc3)nn2)c1F 1875355126 AVVKPLOKGXSBQJ-QGZVFWFLSA-N 426.448 1.952 0 50 IDAA O=C1C[C@H]2CCCCN2CCCN(C(=O)c2cnc3sccn3c2=O)CCCCN1 2100533038 WIDVTMBSXCAOEH-MRXNPFEDSA-N 431.562 1.743 0 50 IDAA NC(=O)C1(C(=O)NCc2ocnc2Cn2cc(COc3cccc(Cl)c3)nn2)CCC1 2325863549 NOWKCWXCAWUFEJ-UHFFFAOYSA-N 444.879 1.819 0 50 IDAA COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C 2865547 VAVLXEQGTGMCRF-UHFFFAOYSA-N 433.515 1.869 0 50 IDAA Cc1cnc(C)c(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3CCc3ccccc3)CC2)n1 11814414 JUTDKLKZAMYFIW-OAQYLSRUSA-N 436.560 1.175 0 50 IDAA NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)CN2C1=O 14731422 KOUVLFSIQUOGMX-KKUMJFAQSA-N 427.427 1.424 0 50 IDAA COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)N(CCO)Cc1ccccc1 63856010 AYVOZYKYKSCPDN-NDEHPHGNSA-N 437.540 1.920 0 50 IDAA CN(C[C@@H]1CCCN(C(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C1)C(=O)OC(C)(C)C 252476861 CQDACPNKCUZPBG-DBXHJTGRSA-N 435.521 1.254 0 50 IDAA CN(CCc1ccccn1)C(=O)CNC(=O)NC[C@@H](O)c1cc(Cl)c2c(c1)OCCO2 740044101 PVWPMSAQGNZISZ-QGZVFWFLSA-N 448.907 1.540 0 50 IDAA CCOC(=O)C1=C(Cn2nc3cnccn3c2=O)NC(=O)N[C@@H]1c1ccc(Cl)cc1 784984120 ZXNYNJPFNJCMKM-MRXNPFEDSA-N 428.836 1.416 0 50 IDAA Cc1nsnc1C(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1 1857704730 CYQLZZLSUDZZBX-UHFFFAOYSA-N 437.909 1.271 0 50 IDAA CNC(=O)NCCC(=O)NC[C@H]1CN(C(=O)[C@@H](NC(C)=O)C(C)(C)C)Cc2ccccc21 1875334483 PKMDXVOHSNTHMR-FXAWDEMLSA-N 445.564 1.099 0 50 IDAA CC(C)Cc1cc(N2CCN(c3ncc(I)cn3)CC2)nc(=N)[nH]1 2325824474 CDBHXXDAPHPAMP-UHFFFAOYSA-N 439.305 1.809 0 50 IDAA CN(c1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1)S(C)(=O)=O 983090 WXNCCTKCSWOGRN-UHFFFAOYSA-N 429.495 1.626 0 50 IDAA COc1ccccc1-n1cc(CN2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H]3C2)cn1 14543586 IDUXZZCQTYYMMA-IFMALSPDSA-N 445.523 1.635 0 50 IDAA COc1ccc(F)c(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1 19220850 BACFPSIJHDFYFN-SFHVURJKSA-N 425.530 1.730 0 50 IDAA O=C(NCc1ccccc1Cn1cccn1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 19335329 SJOIUXOCHVRJAR-OAQYLSRUSA-N 425.533 1.118 0 50 IDAA Cc1cc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc(N2CCOCC2)n1 65364523 DHQHAVOPDMCJIC-UHFFFAOYSA-N 437.953 1.786 0 50 IDAA NS(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H]2CCCCN2Cc2ccccn2)c1 170610718 GCNAZPFHSMZKOS-GOSISDBHSA-N 432.502 1.265 0 50 IDAA COc1cc(N2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)CC2=O)cc(OC)c1OC 230216733 CITVVMPDFVMORJ-IAGOWNOFSA-N 428.485 1.785 0 50 IDAA CNC(=O)CC1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCC(CC(=O)NC)CC2)CC1 1336067511 RFNAVHUVOZNFOV-WOJBJXKFSA-N 448.608 1.542 0 50 IDAA CN(Cc1ccccc1N(C)C)C(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325898237 XVPOWCUROAAPJL-LJQANCHMSA-N 448.479 1.426 0 50 IDAA O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 38530893 LGCIXUJIQXWWNY-UHFFFAOYSA-N 445.545 1.749 0 50 IDAA CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 72436950 GXXJYRIIMMGURW-UHFFFAOYSA-N 443.013 1.494 0 50 IDAA NC(=O)C[C@@H](c1cc2ccccc2nc1O)c1oc(CN2CCOCC2)cc(=O)c1O 253623672 FLCSGSBSWGXKJX-HNNXBMFYSA-N 425.441 1.439 0 50 IDAA biogenic COC(=O)[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 1848443694 QQDSUUXGHQRMET-FIVHNKJKSA-N 434.529 1.872 0 50 IDAA O=C(O)c1ccnc(-c2cn([C@H]3C[C@H](C(=O)N4CCN(C[C@@H]5CCCO5)CC4)C3)nn2)c1 1875356747 WLNYTZPYJQLOHT-BZSNNMDCSA-N 440.504 1.313 0 50 IDAA CO[C@@H]1C[C@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)CN(C)c2ncnc3[nH]cnc23)C1 2325715489 BBQBZDZDWUDQRY-GDBMZVCRSA-N 433.476 1.563 0 50 IDAA Cn1ccc2ccnc(C(=O)NCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)c21 2325886710 GAQUWRLJEZGSMI-QGZVFWFLSA-N 431.452 1.264 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)OC4Cc5ccccc5C4)cc3C2=O)C(=O)N1 2325900958 OVOBFTAIDGIAFS-HXUWFJFHSA-N 433.464 1.841 0 50 IDAA CC(C)Cn1c2c(c(=O)[nH]c1=O)[C@@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2 2863660 ZLQIBCZNLNQHJZ-KRWDZBQOSA-N 428.342 1.471 0 50 IDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@H]2CCOC2)C1 14744162 HQNDXBPSBXAKOF-SFTDATJTSA-N 445.560 1.190 0 50 IDAA CC[C@](C)(O)CN(Cc1ccccc1)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1 439319339 BRDHZGYUNRWRAX-QFIPXVFZSA-N 429.521 1.937 0 50 IDAA O=C(Cn1c(=O)cnc2ccccc21)N[C@H]1CCCN(Cc2ccc(F)cc2F)C1=O 470234933 YUILHSMKXSNOFM-SFHVURJKSA-N 426.423 1.982 0 50 IDAA Cc1ccc(NC(=O)Cc2c(C)nc3[nH]n(C)c(=O)c3c2C)cc1C(=O)N1CCOCC1 787643355 FGCUAVQJAXSNJR-UHFFFAOYSA-N 437.500 1.840 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2CN2CCOCC2)o1 952987042 NTRXUWGUGBLYSU-OAQYLSRUSA-N 426.517 1.749 0 50 IDAA CC(=O)N1CC[C@@](C)(C(=O)NCC2(NC(=O)[C@@H](C)NC(=O)c3cccs3)CCC2)C1 1875334506 QUGRWZRZAMAAEF-JLTOFOAXSA-N 434.562 1.280 0 50 IDAA N=c1nc(C2CC2)nc(N2Cc3ccccc3C[C@@H]2CNC(=O)[C@H]2CCc3c[nH]nc32)[nH]1 1875389153 DVZPVUPGPOBXPK-MSOLQXFVSA-N 430.516 1.662 0 50 IDAA COc1ccc(CC(=O)NC[C@@]2(C(C)(C)C)CCN(C(=O)[C@@H]3CCCN3C(N)=O)C2)nc1 2325825019 ZZBGUOPLVVJKQY-MBSDFSHPSA-N 445.564 1.557 0 50 IDAA CCn1ccnc1CNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 12316595 KDXPJDPVZISICF-UHFFFAOYSA-N 435.550 1.483 0 50 IDAA O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2C1=O 14632682 DHGWNQMKKXRPHL-YHELAOLJSA-N 449.463 1.024 0 50 IDAA CC(C)NC(=O)c1cn(CCN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nn1 20452854 FFTFUCWEUXVURS-UHFFFAOYSA-N 434.928 1.293 0 50 IDAA CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 22065850 JCKOUAWEMPKIAT-OMQSBVIBSA-N 440.470 1.862 0 50 IDAA biogenic CCOC(=O)C1CCN(Cc2ccc(OC)c(OC[C@H](O)CN3CCN(C)CC3)c2)CC1 22852443 WOWJHDBHDSQVHB-OAQYLSRUSA-N 449.592 1.457 0 50 IDAA CCc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)cc1 65363514 VHHBYRNWHOGRGI-UHFFFAOYSA-N 431.562 1.695 0 50 IDAA O=C(NC[C@@H](NC(=O)c1cnn(-c2cccnc2)c1)C1CC1)c1cnn(-c2cccnc2)c1 469873758 SRBUXWHSNMCFBZ-OAQYLSRUSA-N 442.483 1.786 0 50 IDAA O=C([C@H](c1ccc(F)cc1)N1CCCCC1)N1CCN(S(=O)(=O)N2CCCC2)CC1 952968750 GFTBJRHFIUGVHJ-FQEVSTJZSA-N 438.569 1.838 0 50 IDAA Cc1nc2nc[nH]n2c(=O)c1CCC(=O)N(Cc1ccccc1)[C@H](C)CN1CCOCC1 1875254403 FFXSGWOKTMUHPW-QGZVFWFLSA-N 438.532 1.408 0 50 IDAA COc1ccc(Cl)c(Cn2c(NCCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 2331886 IDDWWADKKFJVFN-UHFFFAOYSA-N 434.928 1.508 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2n[nH]c3c2CCCCC3)c(F)c1 12439774 CHMHJBBEOAPKGP-NRFANRHFSA-N 443.523 1.833 0 50 IDAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(C)ccc1OC)c(=O)n2C 12447265 RWBALJMYHKKYSY-UHFFFAOYSA-N 426.429 1.146 0 50 IDAA CSc1ncc(CN2CC[C@@H](N3CCN(CCc4ccccc4)CC3)[C@H](O)C2)cn1 20536562 BSYOEFYJDIJEAD-FGZHOGPDSA-N 427.618 1.994 0 50 IDAA CCN(CCC(=O)NC[C@H]1CC[C@@H](C(=O)N(C)C)O1)Cc1nc(O)c2cccc(C)c2n1 239762095 CKUJFLKQVIRCOB-AEFFLSMTSA-N 443.548 1.608 0 50 IDAA Cn1c(=O)c(O)nc2cc(CCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc21 252571975 YPGAWXCHXSGMGI-GOSISDBHSA-N 434.452 1.865 0 50 IDAA COc1cccc(OCCN2C(=O)[C@@H]3CN(S(=O)(=O)c4cccs4)C[C@@H]3C2=O)c1 261495043 WFHZMBHITHEKKX-IYBDPMFKSA-N 436.511 1.441 0 50 IDAA CC[C@H](CO)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)c3ccccn3)cc2)CC1 408521353 QHSUKZMAAFQMBZ-GOSISDBHSA-N 432.546 1.435 0 50 IDAA Cc1cc(C)n(CC(=O)N2C[C@@H]3CN(Cc4ccc(Cl)s4)C[C@@]3(CO)C2)c(=O)n1 1772814658 LYAMKIFMQFYQER-YWZLYKJASA-N 436.965 1.528 0 50 IDAA CC(=O)NCCNC(=O)CC1(c2oc(C)cc(=O)c2O)CCN(Cc2ccccc2)CC1 1776111357 QPAMRGQWLWJKBX-UHFFFAOYSA-N 441.528 1.830 0 50 IDAA C[C@@]1(NC(=O)/C=C/c2ccc(C(N)=O)cc2)CCN(C(=O)/C=C/c2ccc(C(N)=O)cc2)C1 1875259750 AMEOGEWQFRZZNQ-GLLUDXTNSA-N 446.507 1.718 0 50 IDAA C[C@@H](Oc1ccccc1F)C(=O)N1CCN(C(=O)c2cn(C3CCOCC3)nn2)CC1 2325735677 YYNIXNRWZJTSBA-OAHLLOKOSA-N 431.468 1.521 0 50 IDAA O=C(O)CN(CCc1ccccc1)C(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325897030 MRMJYVFAXFFKCQ-LJQANCHMSA-N 449.463 1.217 0 50 IDAA C[C@H](O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 632431 DNPBBPDNGYCTFN-VIFPVBQESA-N 425.308 1.707 0 50 IDAA CCN(CCN1CCCC1)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(OC)c1OC 12592205 ROSVIZRRCZYWFK-IBGZPJMESA-N 432.565 1.339 0 50 IDAA CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2 19691313 VTAGGZGUPOEWPD-UHFFFAOYSA-N 445.541 1.568 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cc(C3CC3)[nH]n2)c(OC)c1 20568778 REWRFQQQOTZKDW-FQEVSTJZSA-N 441.532 1.653 0 50 IDAA COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1 55399355 GLZBMLCHDULISZ-UHFFFAOYSA-N 428.464 1.347 0 50 IDAA CC(=O)Nc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 170621241 MIQWEIAUQCXMTK-UHFFFAOYSA-N 431.514 1.875 0 50 IDAA CCOC(=O)CN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21 247952449 KSXPGDMDBZILQH-AJQRVKNESA-N 433.464 1.589 0 50 IDAA COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccnc1)CC2 299772150 YZMRYTHBINOZEF-LJQANCHMSA-N 440.544 1.809 0 50 IDAA Cc1ccc(NS(C)(=O)=O)c(C(=O)NCc2ccccc2N2CCC[C@H](C(N)=O)C2)c1 1875254598 GULKWJNNFGVSNW-KRWDZBQOSA-N 444.557 1.998 0 50 IDAA CCS(=O)(=O)C[C@@H](C)NC(=O)CSCc1cn(-c2ccsc2C(=O)O)nn1 1875355284 GDAATQKXINSJLX-SNVBAGLBSA-N 432.549 1.200 0 50 IDAA O=C(N=[S@@]1(=O)CCCN(C(=O)CCN2CCCS2(=O)=O)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 2332238986 SWCRHOPHBFDCBZ-OBIJUTBJSA-N 445.607 1.075 0 50 IDAA CN1CCC(O)(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3Cc2ccccc2)CC1 2356141574 HQUFQRLCYQVAAV-MLNNCEHLSA-N 425.573 1.914 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCN(Cc3ccccn3)CC2)o1 12308962 VCAYAHWHYOBAIJ-NRFANRHFSA-N 425.533 1.408 0 50 IDAA Cc1cc(S(=O)(=O)CCO)ccc1NC(=O)[C@@H](NC(=O)COc1ccccc1)C(C)C 170616167 RTLGEJINJJXCCQ-NRFANRHFSA-N 448.541 1.919 0 50 IDAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(CC(F)F)CC1 241466180 NVHDCBLNIQGDPH-CQSZACIVSA-N 437.896 1.139 0 50 IDAA 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CC(=O)NC1(C(=O)OCC(=O)N[C@@H]2CCCCNC2=O)CCC(c2ccccc2)CC1 1875256178 KUGHTOQRPHIPRG-FVRICEFQSA-N 429.517 1.547 0 50 IDAA O=C(O)CCc1cn(Cc2nn3c(c2C(=O)N2Cc4cc(F)c(F)cc4C2)CCC3)nn1 1875325217 ULCSEADXOQIHTC-UHFFFAOYSA-N 442.426 1.921 0 50 IDAA Cc1nc(O)cc(C(=O)N2CC[C@@H]([C@H]3CCCN3C(=O)c3cnc4c(c3)OCCN4)C2)n1 1875359367 BHDWUHIUFLDAJI-RHSMWYFYSA-N 438.488 1.457 0 50 IDAA C[C@@H]1Cc2cccc(S(=O)(=O)N=[S@@]3(=O)CCCN(C(=O)[C@H]4CCCO4)CC3)c2O1 2332238893 PCLSCCOKIWNEAC-GCXMKTDPSA-N 442.559 1.578 0 50 IDAA CCc1cc(C(=O)N2CC[C@@H](N3CCN(CCc4ccccc4)CC3)[C@H](O)C2)n(C)n1 20536778 BMILQQQXYWTHAY-FYYLOGMGSA-N 425.577 1.418 0 50 IDAA COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)N(CCO)Cc1ccccc1 63856011 AYVOZYKYKSCPDN-ICKBMGCOSA-N 437.540 1.920 0 50 IDAA Nc1nc(=O)[nH]cc1N1CCN(CC(=O)Nc2ccnn2Cc2ccccc2Cl)CC1 170607253 BAGVWUYKJHFLIM-UHFFFAOYSA-N 442.911 1.011 0 50 IDAA COC(=O)c1nc(NC(=O)C[C@H]2N=C(O)N(Cc3ccccc3Cl)C2=O)sc1C 252519056 AVKLHVUSIMHUPF-GFCCVEGCSA-N 436.877 2.545 0 50 IDAA 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Cc1c(C)[n+]([O-])c([C@@H](c2ccncc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1 263588123 PIEPZHZYMJMGGU-IBGZPJMESA-N 447.495 1.980 0 50 IDAA O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NC[C@@]1(O)[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42 787675943 ZLMPUSDJLCKQMJ-NZMKWTABSA-N 433.508 1.005 0 50 IDAA NC(=O)Nc1ccc(CC(=O)NC[C@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)cc1 1875264092 YNQPBVLYDGIKIA-SFHVURJKSA-N 442.491 1.693 0 50 IDAA CO[C@H](C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@@H](CC(C)C)C(N)=O)[C@H]1CCOC1 1875344170 GQCZXXWGKJSWNH-FLNBYBTLSA-N 431.533 1.084 0 50 IDAA CCc1ccc(-c2ccc(C(=O)N(CC(=O)NC)C[C@@H]3CCN(S(C)(=O)=O)C3)o2)cc1 1875380196 IAVXJKAYRBUQFH-KRWDZBQOSA-N 447.557 1.979 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCN=c4nc(C5CC5)[nH]s4)cc3C2=O)C(=O)N1 2325895878 LQIKYGDAIKNHCT-OAHLLOKOSA-N 439.497 1.283 0 50 IDAA NC(=O)C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1 1185421 VEQUOKTYKCTRCI-CQSZACIVSA-N 447.314 1.972 0 50 IDAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCO 8435566 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Cn1nncc1S(=O)(=O)N1CC[C@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1 952894641 SRVREMJRXQPFFV-AWEZNQCLSA-N 429.384 1.155 0 50 IDAA CC(C)c1cc([C@H]2CCCN(C(=O)C(=O)N3CC[C@@](C(N)=O)(c4ccccc4)C3)C2)n[nH]1 1875317575 DJTZLIHRVDFYMI-XDHUDOTRSA-N 437.544 1.895 0 50 IDAA O=C(NCC[C@H]1CCCN(C(=O)c2cncc(-n3ccnn3)c2)C1)[C@H]1CCCc2n[nH]cc21 1875361337 RUQXMHGGWUCWPM-APWZRJJASA-N 448.531 1.864 0 50 IDAA CC(=O)c1ccc(OC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1 2751309 ARPSZEXXEGETMP-SFHVURJKSA-N 429.450 1.894 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2n[nH]c3c2CCCCC3)c(F)c1 12439775 CHMHJBBEOAPKGP-OAQYLSRUSA-N 443.523 1.833 0 50 IDAA COCCNC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1cc(C)nc(C)n1)CC2 14755074 ATTORRODRMSWKZ-UHFFFAOYSA-N 428.537 1.911 0 50 IDAA CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)cc1 19818377 VWKHUYVTIGBQEO-UHFFFAOYSA-N 435.531 1.742 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)c(C)c1C 72115897 LJZGWJLMADPGSY-UHFFFAOYSA-N 447.561 1.450 0 50 IDAA COC(=O)C[C@@H](c1ccc(OCC(=O)O)c(OC)c1)c1c(O)n2ccccc2nc1=O 205944068 VUYHSLGLGOWISW-ZDUSSCGKSA-N 428.397 1.567 0 50 IDAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CCC(N)=O)CC1)N(C)C(=O)Cn1cccn1 299758255 NNXHTLSHMZEMQE-NRFANRHFSA-N 439.560 1.765 0 50 IDAA O=C(NCc1nc(COc2ccccc2)n[nH]1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 474590427 VEGDAZANKZYKRR-OAHLLOKOSA-N 449.467 1.824 0 50 IDAA O=C1CCc2cn(nn2)CCCOc2ccc(cc2)C(=O)N2CCOC3(CCN1CC3)C2 1704323250 DYAZCFNGZOKQIX-UHFFFAOYSA-N 439.516 1.527 0 50 IDAA CC(C)c1cc(C(=O)N2CCCC[C@H](C3CN(C(=O)Cc4c(O)ncnc4O)C3)C2)n[nH]1 1875359248 ZCYAVZSFYNJMHE-AWEZNQCLSA-N 442.520 1.678 0 50 IDAA Cc1nc(O)cc(C(=O)N2CC[C@H]([C@@H]3CCCN3C(=O)c3cnc4c(c3)OCCN4)C2)n1 1875359369 BHDWUHIUFLDAJI-YOEHRIQHSA-N 438.488 1.457 0 50 IDAA C[C@]1(C(=O)N2CC[C@H]([C@H]3CCN(C(=O)c4ncnc5ccsc45)C3)C2)CCNC1=O 1875360845 MJFOVHDLIDHXLE-RXSFTSLZSA-N 427.530 1.528 0 50 IDAA CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 630556 YCWFUPLFIIMIQN-UHFFFAOYSA-N 433.530 1.840 0 50 IDAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 9307220 HUDGZKHOKLTZCH-NSNOHRKYSA-N 435.411 1.986 0 50 IDAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)CCn1cncn1)CC2 14751100 UKEAJAOBRQPMRJ-UHFFFAOYSA-N 438.488 1.683 0 50 IDAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CN3C(=O)CSC3=O)C2)CC1 55167425 IVHQWVQLCSVUQI-MRXNPFEDSA-N 432.546 1.504 0 50 IDAA NC(=O)NCCC[C@@H](NC(=O)CCn1ccc2ccc(Br)cc21)C(=O)O 207895654 AENLXCAMDSPPBH-CYBMUJFWSA-N 425.283 1.812 0 50 IDAA CCN1CCN(C[C@H](C)CNC(=O)[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)CC1 241144865 JTTBRRGIJWAMCM-QFUCXCTJSA-N 432.613 1.498 0 50 IDAA Cc1nn(-c2ccccc2F)c(C)c1[C@@H]1COCCN1C(=O)C1=NN2CCCN=C2N1 952891615 AYBUMXFVKPBQEK-KRWDZBQOSA-N 425.468 1.507 0 50 IDAA COC(=O)c1cc2n(n1)CCN(C(=O)[C@H]1CC(=O)N(c3nc4ccccc4s3)C1)C2 1857719715 SEKBCUQOCYGBKE-LBPRGKRZSA-N 425.470 1.675 0 50 IDAA Nc1ccc(O)cc1C(=O)N1C[C@@]23CCCC[C@@]2(C1)CN(C(=O)c1nc[nH]c2ncnc1-2)C3 1875329760 IETLLJUHPWNNKH-DHIUTWEWSA-N 447.499 1.751 0 50 IDAA CC[C@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 637237 OFJXVAYQYXWDET-UONOGXRCSA-N 431.493 1.093 0 50 IDAA COc1ccc(CCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC 2876193 ZWBVLUDTSSSPAJ-UHFFFAOYSA-N 436.486 1.557 0 50 IDAA C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)OCc1ccccc1 19892040 XVHHESQLJYNVDF-INIZCTEOSA-N 427.457 1.277 0 50 IDAA COc1cc2nc(N3CCN(CC(=O)N4CCCC[C@H]4C)CC3)nc(N)c2cc1OC 110790468 WQEVKIXJFQSFOR-OAHLLOKOSA-N 428.537 1.752 0 50 IDAA COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(C)n(CC(=O)O)c1=O 217602743 KWQBEGKBCMLOOI-CQSZACIVSA-N 442.424 1.492 0 50 IDAA biogenic COc1ccccc1[C@@H](CNS(=O)(=O)C[C@@H]1CCCS(=O)(=O)C1)N1CCCC1 253427636 GIMCDWLYYGITRR-SJLPKXTDSA-N 430.592 1.576 0 50 IDAA COCCn1ccc2c(OCC(=O)NCCn3c(=O)c(O)nc4ccccc43)cccc21 263587851 LYGMSFAJAUUQTJ-UHFFFAOYSA-N 436.468 1.898 0 50 IDAA CN(C)C[C@@]12CN(Cc3ccc(Cl)s3)C[C@H]1CN(C(=O)CN1CCOCC1)C2 1772818369 RDOSXCMYDVZHQH-JXFKEZNVSA-N 427.014 1.556 0 50 IDAA COc1ccc(CN2C[C@H](C(=O)O)C3(CCOCC3)C2)cc1OCCN1CCOCC1 1857682192 GCKDAKXYUVENJW-LJQANCHMSA-N 434.533 1.719 0 50 IDAA O=C(NC[C@H]1CCCN(c2nccn3cnnc23)C1)Nc1ccc(-n2cnnn2)c(F)c1 1875352704 AVFVEHFHLGIFJK-CYBMUJFWSA-N 437.443 1.277 0 50 IDAA Cc1ccc(OCCc2nnc(NC(=O)[C@H]3CCc4nn(C)c(=O)n4C3)s2)cc1C 2100555512 UZTRKAKTXKNFEU-AWEZNQCLSA-N 428.518 1.873 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(O)cc1 8454873 GEQMWMFTIUUTBH-DMVFFGLYSA-N 438.509 1.546 0 50 IDAA COc1ccc(S(=O)(=O)NN(C)C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 8682910 OPWWNKVWZGQGJX-UHFFFAOYSA-N 433.939 1.929 0 50 IDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)Cc2csc(C)n2)CC1=O 14732163 UGLNXGUKLLXZII-SFHVURJKSA-N 446.529 1.208 0 50 IDAA O=C1CCCN1CCCC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1 20109901 CJVNJVREETWIAN-NHCUHLMSSA-N 432.540 1.312 0 50 IDAA Cc1cc(C)n(CCC(=O)N2CCCCNC(=O)C[C@H]3CCCCN3CCC2)c(=O)n1 2100533146 BUBUAEDMPUJELV-HXUWFJFHSA-N 431.581 1.624 0 50 IDAA O=C(CCc1cccnc1)NCc1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2 12151813 HOZJXXVWLAAJQO-UHFFFAOYSA-N 448.527 1.752 0 50 IDAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cnn(C)c1C)CC2 14535521 SURUKTAUEHOODB-UHFFFAOYSA-N 426.521 1.569 0 50 IDAA Cc1cc(C(F)(F)F)nc(N2CCN(c3ccc(C(=O)N4CCOCC4)cn3)CC2)n1 1704343630 LUYFZDVKJKCYEJ-UHFFFAOYSA-N 436.438 1.998 0 50 IDAA O=C(NCc1ccon1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(Cc1cc[nH]n1)C2 1875244116 NEGGEUXQFQUOPR-PIPMEXSNSA-N 428.537 1.407 0 50 IDAA O=C(/C=C/c1cnccn1)NC[C@@H](NC(=O)C1=NNC(=O)CC1)c1ccc2ccccc2c1 1875389492 QJSNPWDAYNYKTB-WFNSPDMASA-N 442.479 1.883 0 50 IDAA O=C(NC1(C(=O)O)CCS(=O)(=O)CC1)c1n[nH]c(-c2ccccc2)c1Br 2325852090 SKGCSSSCVKZPDP-UHFFFAOYSA-N 442.291 1.601 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(=O)c1ccc(Br)cc1 633355 JRCSIEZEKOXMLY-UHFFFAOYSA-N 442.067 1.831 0 50 IDAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C(=O)C2CCC2)CC3)cc1 12056227 BPFWGDICGDTIIO-UHFFFAOYSA-N 439.512 1.980 0 50 IDAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCCn3cccn3)CC2)cc1 14986398 OOOPJFIGDATNLR-QFIPXVFZSA-N 439.560 1.848 0 50 IDAA OC1CCN(C[C@H](O)COc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 15065440 VMAMXTJUMKXEMV-QFIPXVFZSA-N 426.561 1.600 0 50 IDAA COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc(C)n2)CC1 21794699 MPRVSVLCJVTFBL-UHFFFAOYSA-N 447.561 1.450 0 50 IDAA O=C(C[C@@H]1NC(=O)N(c2ccccc2)C1=O)Nc1cccc(OCCN2CCOCC2)c1 409415063 SGGLRVQWCBKJAO-FQEVSTJZSA-N 438.484 1.851 0 50 IDAA CSc1ncc(CN2CC[C@H](N3CCN(CCc4ccccc4)CC3)[C@@H](O)C2)cn1 1073386642 BSYOEFYJDIJEAD-VXKWHMMOSA-N 427.618 1.994 0 50 IDAA O=C(NC[C@@H]1CC2(CC2)CN1C(=O)[C@@H]1CCc2c[nH]nc21)c1ccc2c(c1)C(=O)NCC2 1875359923 SZQFAYVNXXBJRP-ZWKOTPCHSA-N 433.512 1.537 0 50 IDAA C[C@@H](CC(=O)N[C@@H]1CCOC2(CCS(=O)(=NC(=O)c3cnco3)CC2)C1)n1cccn1 2332238386 QCDDTRDLHKOJLC-BZYXFELMSA-N 449.533 1.958 0 50 IDAA CCCNC(=O)c1c(NC(=O)c2ccn(Cn3nnc(-c4ccccc4)n3)n2)cnn1C 2788463 BNPHDTPRDWXKEI-UHFFFAOYSA-N 434.464 1.168 0 50 IDAA CC1(C)N=C(O)N(C[C@H](O)COc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)C1=O 4199463 HJIBHMRTIMQCCM-XIRDDKMYSA-N 427.457 1.417 0 50 IDAA O=C1CCCN1CCCNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 16361087 FTBYAQAOEJAOKW-UHFFFAOYSA-N 434.547 1.576 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCOc2cccnc2)c(C)c1C 39363277 ATOSYBZIDPPARC-NRFANRHFSA-N 440.544 1.983 0 50 IDAA O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)NCc1ccncc1 44901422 ONDYMMJGKHPRSX-UHFFFAOYSA-N 438.919 1.935 0 50 IDAA CC(C)(C)OC(=O)NCCNC(=O)CCN1C[C@H]2[C@@H](C1)OCCN2Cc1ccccc1 170599946 XLSBOMIFFKKLSU-VQTJNVASSA-N 432.565 1.603 0 50 IDAA Cc1cccc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 252693147 BDRXNLLNSXNAAR-HBBROVCRSA-N 449.463 1.025 0 50 IDAA biogenic C[C@H]1CCCCN1C(=O)CN1CCN(c2ncnc3c2c(Br)nn3C)CC1 301201109 WNZDNQIQOPXABF-ZDUSSCGKSA-N 436.358 1.649 0 50 IDAA C[C@H]1OCC[C@@]12CN(CC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)CCO2 470947567 QSWULDMBHACTEQ-AUUYWEPGSA-N 429.439 1.982 0 50 IDAA O=C(C1=NN2CCCN=C2N1)N1CC[C@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952891617 AZHFXAANMWOISV-KRWDZBQOSA-N 434.382 1.142 0 50 IDAA COc1cccc2c1OCc1cn(nn1)CCCC(=O)N[C@@H]1[C@H]3CC[C@@H]1CN(C3)C2=O 1704337065 SUFBESXOUAEGTL-QVDMIQRCSA-N 425.489 1.626 0 50 IDAA CN(Cc1ccccc1OCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)[C@H]1CCOC1 1875326129 BLWHNCFOOYEYIE-INIZCTEOSA-N 437.456 1.934 0 50 IDAA O=C(C(=O)N1C[C@@H]2COC[C@]2(c2ccccc2)C1)N1C[C@@H]2COC[C@]2(c2ccccc2)C1 2325816870 HWALHARTRBYRNH-PWGHIRGTSA-N 432.520 1.840 0 50 IDAA CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(OC)c(C)c2C)CC1 12592768 RHKKNUVUMYCTSD-IBGZPJMESA-N 446.548 1.303 0 50 IDAA O=C([C@H]1CC[C@H](Cn2cnnn2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 238937258 UTEHXFJKOUNMJY-WKILWMFISA-N 436.513 1.152 0 50 IDAA CC(C)c1ccc(N2C(=O)[C@@H](CCC(=O)N3CCN(S(C)(=O)=O)CC3)N=C2O)cc1 252489290 JNQONSAOZZOTFF-QGZVFWFLSA-N 436.534 1.323 0 50 IDAA O=C(N[C@@H]1CC(=O)N(c2cccc(F)c2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8601608 AJYCAWLOPXJCIO-QGZVFWFLSA-N 447.488 1.382 0 50 IDAA CCN1CCN(C[C@@H](O)COc2cccc(CNCCSc3nc(C)n[nH]3)c2)CC1 19836253 YHTUMVVYVXJWBB-LJQANCHMSA-N 434.610 1.372 0 50 IDAA COc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 20614125 SRMFEMMKWMZMRU-SFHVURJKSA-N 427.457 1.552 0 50 IDAA COC(=O)c1cccc(C(C)(C)C)c1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 170596299 XZPPUPJJSFBRBF-UHFFFAOYSA-N 427.461 1.157 0 50 IDAA NS(=O)(=O)c1cccc(S(=O)(=O)N[C@H]2[C@@H]3c4cccc(Br)c4C[C@H]32)c1 1309742313 NAPULBBUXFXXMZ-FVQBIDKESA-N 443.344 1.713 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(-n4cc([C@@H](O)Cc5ccccc5)nn4)ccc3C2=O)C(=O)N1 1875355409 JORYDCUUMIFFQL-UXHICEINSA-N 431.452 1.304 0 50 IDAA CCCNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cccnc1O)C2 2100480241 BCJFGNLMKNRJIX-PMAPCBKXSA-N 430.549 1.647 0 50 IDAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(CCC(N)=O)C3)cc1 14731747 PVINJQVXFLNUIS-UHFFFAOYSA-N 425.533 1.846 0 50 IDAA CC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)CCc2ccc(=O)[nH]n2)CC1=O 14733539 NVZWLHZDEMHDFT-HXUWFJFHSA-N 426.517 1.615 0 50 IDAA Cc1ccn(CC(=O)N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1 20234348 AMZLXNVDCMJTEJ-HXUWFJFHSA-N 425.533 1.729 0 50 IDAA CCN(CCn1cccn1)Cc1ccc(OC)c(OC[C@H](O)CN2CCCN(C)CC2)c1 20909150 BUGCGZTWNLARTQ-JOCHJYFZSA-N 445.608 1.791 0 50 IDAA COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)COCc3nncn3C)c2C)c1 498516884 GZXJQFVJWLDWNZ-LJQANCHMSA-N 440.504 1.743 0 50 IDAA Cc1nc2cc(O)nn2c(C)c1CNC(=O)[C@@H]1c2cncnc2CN1C(=O)OC(C)(C)C 1875357539 KYQIDCONTPPUIP-SFHVURJKSA-N 439.476 1.950 0 50 IDAA CCN1C[C@@H](C(=O)N2C[C@H]3C[C@H](NC(=O)c4cccc(C(N)=O)c4)C[C@H]3C2)CCC1=O 2325864005 CYLLWXHWGMJSEJ-INDMIFKZSA-N 426.517 1.011 0 50 IDAA Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)n1 15671308 BCICLGWYDSSENC-UHFFFAOYSA-N 437.953 1.786 0 50 IDAA COCCn1c(CN(C)C[C@@H]2COCCO2)cnc1S(=O)(=O)CC1CCCCC1 19800106 OJEKZVGPUAQXMX-LJQANCHMSA-N 429.583 1.731 0 50 IDAA C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 100656068 RMYMOVDNWWDGFU-PMUMKWKESA-N 427.461 1.113 0 50 IDAA O=C(c1ccc(N2CCC[C@H]2Cn2cnc3ccccc32)nc1)N1CCS(=O)(=O)CC1 469248527 MPKIXNBGHCOUPN-SFHVURJKSA-N 439.541 1.971 0 50 IDAA Cc1nc(-c2ccc3c(c2)CCN3C(=O)COC(=O)c2cn(C)c(=O)n(C)c2=O)cs1 1318540477 XMHUOSVXKQXZIL-UHFFFAOYSA-N 440.481 1.262 0 50 IDAA O=C(c1cccc(-n2ccnn2)c1)N1C[C@H]2CCCC[C@@]2(CN=c2ccc3nnnn3[nH]2)C1 1875360291 DSCZTXNRVFGKNQ-VGOFRKELSA-N 444.503 1.266 0 50 IDAA Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N=c2[nH][nH]c3ccnc(O)c23)c(C)c1 2325850205 PBIBIFSQGHAXOF-HNNXBMFYSA-N 429.502 1.802 0 50 IDAA Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)Nc2c(F)cccc2F)n1 13645851 UPNMPXFYMWBVBA-UHFFFAOYSA-N 425.446 1.775 0 50 IDAA in-vitro COc1cc(CO[C@@H]2CN(C(=O)CN3CCOC3=O)CC(=O)N(C(C)C)C2)cc(OC)c1 14538735 DXMHXORASWOYEC-LJQANCHMSA-N 449.504 1.120 0 50 IDAA COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccccc2)CC1 15628606 OHWXADMPSWQRIG-UHFFFAOYSA-N 445.541 1.679 0 50 IDAA O=C(c1ccccn1)[C@@H]1CCCN(C(=O)Cn2nnnc2CN2CCc3ccccc3C2)C1 19745169 HVUKZWDBOGDPHW-HXUWFJFHSA-N 445.527 1.748 0 50 IDAA COc1cc(NC(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)cc(OC)c1 64800248 CMALGZACBRQETG-UHFFFAOYSA-N 442.520 1.993 0 50 IDAA COc1ccc(CNCCc2cccc(C)n2)c(OC[C@H](O)CN2CCN(C)CC2)c1 96837214 JRTLKYLHDDFAEA-JOCHJYFZSA-N 428.577 1.718 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@H]4C(=O)O)ccc3C2=O)C(=O)N1 2325895484 BKIYSRVIMFUGBI-QUCCMNQESA-N 447.447 1.272 0 50 IDAA Cc1ccccc1OC[C@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 625757 LKDAIIBQGRVJMS-GOSISDBHSA-N 449.511 1.794 0 50 IDAA NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CSCc1ccccc1)NS2(=O)=O 1842993 ZUNJWRJEKCRIMZ-HNNXBMFYSA-N 433.964 1.951 0 50 IDAA in-man Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F 3827556 DYDCPNMLZGFQTM-UHFFFAOYSA-N 440.765 1.918 0 50 IDAA fda COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1 8682854 HVQXYFCWFOLXHH-KRWDZBQOSA-N 425.510 1.583 0 50 IDAA Cc1cc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3CCc3ccccc3)CC2)cc(C)n1 12057107 UBSGCIQEGANXTP-HSZRJFAPSA-N 435.572 1.780 0 50 IDAA COC(=O)c1c(OCC[C@H]2CCCN2C)cc(=O)n2c1CCN(C(=O)CC1CC1)CC2 12211949 YYWKJKRIYGVUJU-QGZVFWFLSA-N 431.533 1.683 0 50 IDAA COc1ccc(OC)c(CN2CCc3nnc(CCNC(=O)c4cccnc4)n3CC2)c1 20451286 AGASZOGLHLHVPS-UHFFFAOYSA-N 436.516 1.721 0 50 IDAA COc1cc(N2C(=O)N[C@@H](CC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)C2=O)cc(OC)c1OC 225427615 OSESKFKADOLPET-YXWQFLTLSA-N 429.473 1.856 0 50 IDAA biogenic COc1cccc(C[C@@H](C(=O)N2CCCN(C[C@H]3CCCO3)CC2)n2nnnc2C)c1 241383451 MVLCTDLGDCHDFZ-RTWAWAEBSA-N 428.537 1.487 0 50 IDAA C[C@@H]1Oc2ccc(C(=O)C3CCN(C[C@@H](O)COC4CCOCC4)CC3)cc2NC1=O 439801062 LOCDMRXLCZKJES-MAUKXSAKSA-N 432.517 1.857 0 50 IDAA Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H](O)c2ccc(Cl)cc2F)CC1 813383917 XXRYOXJEJOGGEN-OAHLLOKOSA-N 431.873 1.650 0 50 IDAA CC(=O)N1CCC2(CCc3c2nc(-c2cccnc2)[nH]c3=N[C@@H](C)Cn2cncn2)CC1 1857734567 VJZTWQXLGGSSNF-INIZCTEOSA-N 432.532 1.879 0 50 IDAA CCSCc1cc(C(=O)NC2(CO)CN(C(=O)C[C@H]3CSCCS3)C2)no1 1875346991 GSNVFKBIYTWXFW-ZDUSSCGKSA-N 431.605 1.470 0 50 IDAA CCCC[C@H]1C(=O)NCCN1C(=O)[C@H]1CC[C@H](C(=O)N2CCNC(=O)[C@@H]2CCCC)CC1 2325727286 QVTMOUDYFBZWQK-MUGJNUQGSA-N 448.608 1.827 0 50 IDAA O=C(c1nn[nH]c1C(F)(F)F)N1CCCN(C(=O)[C@H]2CC(C3CCOCC3)=NO2)CC1 2325828279 COIPGPOFMCUGTI-CYBMUJFWSA-N 444.414 1.070 0 50 IDAA Cc1ccccc1[C@H](C)C(=O)N1CCC[S@@](=O)(=NC(=O)CCn2ncn(C)c2=O)CC1 2332238241 IVNUBFIQSIIELG-MYGHRHJXSA-N 447.561 1.311 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCC2CCOCC2)c1OC 12297957 WNRZWOQUAYCHFH-IBGZPJMESA-N 433.549 1.669 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2cccc(CNCCN3CCCC3=O)c2)CC1 12613110 WDDWIUYFZAWHCH-FQEVSTJZSA-N 433.549 1.023 0 50 IDAA COc1cc(-c2nc(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(C)o2)cc2c1OCO2 22890895 NNPNGLNLOIWWNC-INIZCTEOSA-N 449.529 1.692 0 50 IDAA CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCOCC3)ccc21 25526149 LNCFAUNTLMUYEV-UHFFFAOYSA-N 429.498 1.869 0 50 IDAA Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n1 82230232 CXAOFBMVIZETPE-UHFFFAOYSA-N 439.488 1.411 0 50 IDAA Cc1c(NC(=O)CN2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 101277803 LUOLYKBLRRPEAM-HZPDHXFCSA-N 428.876 1.941 0 50 IDAA COc1ccc(C(=O)N[C@@H](C)c2nc(-c3cc(C)ccn3)n[nH]2)cc1S(=O)(=O)N(C)C 428427052 ZOLNSCMZCIEVAS-ZDUSSCGKSA-N 444.517 1.925 0 50 IDAA COc1cc(NC(=O)C(C)C)c(C(=O)O[C@H](C)C(=O)N2CCN(C(C)=O)CC2)cc1OC 854076837 ZTUJHMOAGHDTDV-CQSZACIVSA-N 449.504 1.534 0 50 IDAA CC(=O)N1CC[C@](C)(C(=O)NCC2(NC(=O)[C@@H](C)NC(=O)c3cccs3)CCC2)C1 1875334508 QUGRWZRZAMAAEF-VLIAUNLRSA-N 434.562 1.280 0 50 IDAA O=C(c1cncc(Cl)n1)N1CC[C@@H]([C@H]2CCCN2C(=O)c2ccn3c(O)nnc3c2)C1 1875389670 XUHRMGRCFKHKFW-UKRRQHHQSA-N 441.879 1.645 0 50 IDAA Cc1c(C(=O)NS(C)(=O)=O)nnn1-c1cccc2c1CCN(Cc1cccc(F)c1)C2 1875390873 YKRLXLWJYYFFBI-UHFFFAOYSA-N 443.504 1.963 0 50 IDAA NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 1144842 WZYFLHODTSODRF-UHFFFAOYSA-N 438.268 1.739 0 50 IDAA COc1ccccc1N(C[C@H](O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccccc1 1213001 DYXCDYJNUAKKIV-OAHLLOKOSA-N 447.513 1.582 0 50 IDAA COc1ccccc1C(=O)NCc1nnc2n1CCN(C(=O)/C=C/c1cccnc1)CC2 12048096 ONEVBNODDZKBJP-CMDGGOBGSA-N 432.484 1.710 0 50 IDAA O=S(=O)(c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1)N1CCOCC1 16182746 IIIBCIWPFDGKSP-UHFFFAOYSA-N 447.586 1.622 0 50 IDAA CN(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)[C@@H]1CS(=O)(=O)C[C@H]1O 20637374 JTYWVHUKEUHBTI-HZPDHXFCSA-N 440.591 1.392 0 50 IDAA COC(=O)c1ccc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2F)cc1 55183077 FDGPEYAKVVBUDE-SFHVURJKSA-N 431.439 1.758 0 50 IDAA O=C(NCCn1c(=O)c(O)nc2ccccc21)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 169774369 IXPTYNAWJKHLKR-ZDUSSCGKSA-N 432.440 1.148 0 50 IDAA CCCCn1c(N)c(N(C)C(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2)c(O)nc1=O 242183890 XCTBDAMNTWAMOW-KLHDSHLOSA-N 433.553 1.967 0 50 IDAA O=C(N[C@H]1CC[C@H](NC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)CC1)[C@@H]1CC(=O)N(CC2CC2)C1 2325703181 QUFNWXFMBJDRRA-UAFMIMERSA-N 444.576 1.047 0 50 IDAA CC(C)N1CCN([C@H]2CCN(C/C=C/CN3CC[C@H](N4CCN(C(C)C)CC4)C3)C2)CC1 2325707602 PCWZFPIIEWPBKO-SUWVIXMISA-N 446.728 1.743 0 50 IDAA Cc1c(S(=O)(=O)Nc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cnn1C(C)C 2325895703 HCCUJZPONFHDGL-INIZCTEOSA-N 445.501 1.334 0 50 IDAA COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 2872438 MSGWYEGHZXFYBP-UHFFFAOYSA-N 449.485 1.196 0 50 IDAA C[C@H]1CN(C(=O)c2nc3sccn3c2CNCCSc2nnnn2C)C[C@@H](C)O1 12305256 CCKDZFMPKYVQJH-TXEJJXNPSA-N 436.567 1.051 0 50 IDAA CCN(CCn1cccn1)C(=O)C[C@@H]1C(O)=NCCN1Cc1cccc(OC)c1OC 82056132 PTBIYQCGAVNMIS-GOSISDBHSA-N 429.521 1.980 0 50 IDAA COC(=O)[C@@H]1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 210113705 AXUXNCRKZCBMKR-DOEOUOAPSA-N 426.443 1.472 0 50 IDAA COc1ccc([C@@]2(CC(=O)N3CCNC(=O)CC3)CC(=O)N(C3CCCC3)C2=O)cc1 299794208 IKRHSVHAHRGYTJ-HSZRJFAPSA-N 427.501 1.373 0 50 IDAA O=C(NCCCn1cccnc1=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 328591857 XGODIJMASUHTQD-UHFFFAOYSA-N 446.554 1.646 0 50 IDAA O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42 787675936 ZLMPUSDJLCKQMJ-LFPYMXCSSA-N 433.508 1.005 0 50 IDAA O=C1COCCN1CC(=O)N1CC[C@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952892190 FISOESBGJLBTSF-SFHVURJKSA-N 442.369 1.767 0 50 IDAA O=C(CCn1cccn1)N1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 1857679979 CQTVJVNKMFLGTK-HXUWFJFHSA-N 430.480 1.710 0 50 IDAA CCN1C[C@H](C(=O)N2CCCC[C@H]3[C@H]2[C@@H]3NC(=O)c2cccc(C(N)=O)c2)CCC1=O 2325864118 HDHPEGUILICVJL-LFGUQSLTSA-N 426.517 1.153 0 50 IDAA CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)NC(=S)N[C@]1(O)C(F)(F)F 8741824 OENWNEXPHLZYGC-MQIPJXDCSA-N 438.424 1.661 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CNCc3cc(C)n(C)n3)cc2)CC1 12596270 CNUOHEPOHUSMHK-NRFANRHFSA-N 430.549 1.643 0 50 IDAA COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)sc(C(N)=O)c1C 19647270 VHKWUZOUQYMMTB-UHFFFAOYSA-N 448.520 1.837 0 50 IDAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](N)C(=O)O)c(C)c2c1OC(C)(C)C2 21991929 GVIXTVCDNCXXSH-CQSZACIVSA-N 426.539 1.320 0 50 IDAA in-vitro COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1NS(C)(=O)=O 170596388 AUUXOZJFNJBRNP-RYUDHWBXSA-N 441.369 1.596 0 50 IDAA CCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c(C(=O)NCCc2ccccc2)n1 226393429 VGNJGQZJUASWAM-TVFCKZIOSA-N 426.473 1.692 0 50 IDAA COc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N(C)C 247932767 GGAVSKMLBBVNMF-NWANDNLSSA-N 435.502 1.224 0 50 IDAA Cc1nc2nc[nH]n2c(=O)c1CCC(=O)N(Cc1ccccc1)[C@@H](C)CN1CCOCC1 1875254402 FFXSGWOKTMUHPW-KRWDZBQOSA-N 438.532 1.408 0 50 IDAA Nc1ccc(O)cc1C(=O)N1C[C@]23CCCC[C@@]2(C1)CN(C(=O)c1nc[nH]c2ncnc1-2)C3 1875329762 IETLLJUHPWNNKH-ZRZAMGCNSA-N 447.499 1.751 0 50 IDAA O=C1NC(=O)C2(CCS(=O)(=NC(=O)C3(Oc4ccc(F)cc4)CCOCC3)CC2)N1 1875360326 FNCFGGDXQDCWRS-UHFFFAOYSA-N 439.465 1.120 0 50 IDAA C[C@@H]1CCCC[C@@]1(CNC(=O)C[C@H]1CCC(=O)NC1=O)NC(=O)COCc1cccnc1 1875360381 GZTGRSIXCWKWQX-UQNRQAKVSA-N 444.532 1.222 0 50 IDAA CC[C@H](C(=O)N1C[C@@]23CCC[C@@]2(CN(C(=O)c2cnn(C)c2Cl)C3)C1)N1CCCC1=O 2325824783 QBFJYCIPUFXOTI-HVETUWLQSA-N 447.967 1.929 0 50 IDAA COc1cccc([C@@H](OC)C(=O)N2CCC[S@@](=O)(=NC(=O)CCn3ccnn3)CC2)c1 2332238993 SXQSKYBAGLVWEQ-KKIUXKEOSA-N 449.533 1.291 0 50 IDAA C[C@H](CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 8590519 MUCGHGLCDADONO-LLVKDONJSA-N 436.310 1.427 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CN3CCNC(=O)C3(C)C)cc2)CC1 11715703 ZOKPLMVJCYLVEK-LJQANCHMSA-N 433.549 1.022 0 50 IDAA COc1ccccc1/C=C/CN1CCc2nnc(CNC(=O)[C@H]3CCCN(C)C3)n2CC1 12148766 FAPVEGGLRXKIHW-IEJURRBGSA-N 438.576 1.816 0 50 IDAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NC[C@@H]1CCCO1 245255010 DNYAZPSSXZBRBH-BZSNNMDCSA-N 437.562 1.183 0 50 IDAA CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N(CC)[C@H]2C)C1=O 245325637 GSJPVWMHGHBZSS-FPTDNZKUSA-N 425.489 1.720 0 50 IDAA COc1ccc(Oc2cc(CNC(=O)C(=O)Nc3ccn(CCN(C)C)n3)ccn2)cc1 448506815 XYLBIJSXZNRTEG-UHFFFAOYSA-N 438.488 1.896 0 50 IDAA Cc1cc(C(=O)N[C@@H]2COC[C@H]2Cc2ccnc3ccccc23)c2c(O)nc(=O)n(C)c2n1 1704297961 CEBRLQXTQIEEJU-DNVCBOLYSA-N 445.479 1.878 0 50 IDAA O=C(C[C@H]1CC(=O)NC1=O)NC[C@H]1CN(C(=O)c2cccc3nonc23)Cc2ccccc21 1875360149 ZXXXAEIWPWGBQN-GJZGRUSLSA-N 447.451 1.131 0 50 IDAA CC(=O)c1ccc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCO)C2)nc1 2100537236 JZGQOBBEVMSPEF-ZRCGQRJVSA-N 430.549 1.090 0 50 IDAA Cc1cc(C(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c2c(C)noc2n1 2325886582 BFIRNVWAYPZJGZ-QGZVFWFLSA-N 447.451 1.531 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)C4CC5(C4)CC(F)(F)C5)cc3C2=O)C(=O)N1 2325886707 FVQQRVCEVZFZKZ-INIZCTEOSA-N 431.439 1.889 0 50 IDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNc4nccn(C5CC5)c4=O)cc3C2=O)C(=O)N1 2325896416 YEELLVPICLBEON-KRWDZBQOSA-N 449.467 1.024 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NC(=O)N[C@]4(c5ccccc5)CCOC4)ccc3C2=O)C(=O)N1 2325897116 OUAOBRRTINPVKS-YADARESESA-N 448.479 1.885 0 50 IDAA COCCN1CCN(C(=O)c2cn(CC(C)C)cc(C(=O)NCCC(C)C)c2=O)CC1 15006869 BOQMYMNBYDJWRW-UHFFFAOYSA-N 434.581 1.684 0 50 IDAA COC(=O)[C@@H](N)Cc1cc(I)c(O)c(I)c1 15119189 TWUDQOSVGDGRHW-QMMMGPOBSA-N 447.010 1.644 0 50 IDAA in-vitro O=C(Cn1cnc2ccccc2c1=O)OCCCNC1=NS(=O)(=O)c2ccccc21 17094809 GSVQPLJLHXVINF-UHFFFAOYSA-N 426.454 1.069 0 50 IDAA O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCSc1ncn[nH]1 19866202 HUBFGKQEYJFJNH-AWEZNQCLSA-N 442.467 1.423 0 50 IDAA CCN(CC)S(=O)(=O)c1cc(C(=O)N(CC(N)=O)CC(F)(F)F)ccc1Cl 170597609 NKPSWMKJMDVKBH-UHFFFAOYSA-N 429.848 1.860 0 50 IDAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3[C@H](C)COC[C@H]3C)C2)cc1 239358468 NJSGWSPPWVWJHU-OAGGEKHMSA-N 439.534 1.901 0 50 IDAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccco1)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(Cc3ccco3)C(=O)[C@H]21 239432874 WSVQHUCRCMDNNU-RWFPPTNKSA-N 432.432 1.837 0 50 IDAA Cc1cc(CNC(=O)CC2(CNC(=O)OC(C)(C)C)CCS(=O)(=O)CC2)nn1C 1875315391 SIEGNKSIOANWIW-UHFFFAOYSA-N 428.555 1.455 0 50 IDAA COc1ccccc1OCc1cn(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 1875356207 KFBAJJYJEOAMHT-SFHVURJKSA-N 447.451 1.616 0 50 IDAA CCOC(=O)CCn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O 629654 LBRKUHRIKDEJJJ-UHFFFAOYSA-N 435.278 1.661 0 50 IDAA COC(=O)CN(Cc1cccc(Br)c1)C(=O)CN(C)Cc1nnc(C)n1C 170609943 QTIOHPUPPAQQQF-UHFFFAOYSA-N 438.326 1.520 0 50 IDAA O=C1C[C@H](NS(=O)(=O)c2ccc3nc(O)nc(O)c3c2)CN1[C@@H]1C[C@H]1c1ccccc1 462583905 YNVYYXYAOPUHIF-DHSIGJKJSA-N 440.481 1.476 0 50 IDAA C[C@H]1CN(c2cc(CNC(=O)NCc3ccnc(N4CCO[C@@H](C)C4)c3)ccn2)CCO1 2325740519 KFCHYOHNQRGPTD-ROUUACIJSA-N 440.548 1.926 0 50 IDAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(Cc1cccc(O)c1)CC2 11841749 NWTRTLVNIXSNIM-UHFFFAOYSA-N 429.517 1.729 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1)c1cc(F)c(F)cc1F 14540975 HPJASGBEZDMFRB-PDSMFRHLSA-N 433.386 1.250 0 50 IDAA COc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCN(C/C=C/c1ccco1)CC2 15068549 OJCOJBFPUXDQSS-HWKANZROSA-N 426.517 1.409 0 50 IDAA COc1ccc(CNCCSc2nccn2C)cc1OC[C@H](O)CN1CCN(C)CC1 19226549 PCBIYRVCSOVIAK-LJQANCHMSA-N 449.621 1.298 0 50 IDAA Cc1nonc1CC(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20449567 SFZLCHGASFBLOO-GOSISDBHSA-N 427.505 1.458 0 50 IDAA CCN1CCN([C@@H]2CCN(C(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)NC(C)=O)C2)CC1 487280809 LZBUHHDDQGTHJJ-KNQAVFIVSA-N 429.540 1.593 0 50 IDAA CCCNC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cncnc1C)C2 1857699935 DXIACTBVDGADKW-SELNLUPBSA-N 429.565 1.644 0 50 IDAA C=CC(=O)N1CCC(C(=O)N2CCC[C@H](S(=O)(=O)N3CCc4ccccc43)C2)CC1 1875365108 MXVWTZUETSPMBS-IBGZPJMESA-N 431.558 1.795 0 50 IDAA CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@@]3(CCc4cnc(N(C)C)nc43)C2)cc1 2356159197 QHIJYSQNYDBNAL-OAQYLSRUSA-N 429.546 1.571 0 50 IDAA COc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC(C)(C)C 679392 HMKAIQAIYDJQLS-UHFFFAOYSA-N 428.291 1.064 0 50 IDAA O=C1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2F)[C@@H]2CCCC[C@H]2N1 1360766164 ISMLIRMWBVKRFC-YQQAZPJKSA-N 439.509 1.480 0 50 IDAA O=C1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2F)[C@@H]2CCCC[C@@H]2N1 1360766165 ISMLIRMWBVKRFC-ZOBUZTSGSA-N 439.509 1.480 0 50 IDAA CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)Cn1nc(-c3ccccc3)c3ccccc3c1=O)C2 1857717933 GNVHFJHMIRDPQC-MSOLQXFVSA-N 432.480 1.379 0 50 IDAA NC(=O)CCNC(=O)c1ccc(NC(=O)N2CC[C@@H](n3cnc4ccccc4c3=O)C2)cc1 1875311212 PZXGSSSYEMKCHX-QGZVFWFLSA-N 448.483 1.481 0 50 IDAA C[C@H](CS(C)(=O)=O)C(=O)N1CCC([S@](C)(=O)=NC(=O)CCc2cscn2)CC1 2332238474 AOYSWISJUFPUCP-QYSRSOONSA-N 449.620 1.372 0 50 IDAA C[C@H]1C[C@H](C)CN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1 4876183 NQWHUIQXBYUFSI-OALUTQOASA-N 426.561 1.992 0 50 IDAA CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)NC(=S)N[C@@]1(O)C(F)(F)F 13482796 OENWNEXPHLZYGC-OZVIIMIRSA-N 438.424 1.661 0 50 IDAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(C(=O)c3cc(F)cc(F)c3)C[C@H]12 14538607 NFKRNXHWTBTRNX-RBUKOAKNSA-N 429.423 1.333 0 50 IDAA CCOC(=O)Cn1c(=O)c2c(C(=O)OC)cc(C)nc2n(-c2ccccc2OC)c1=O 20167803 XHYXTLYTXOODHM-UHFFFAOYSA-N 427.413 1.214 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CN(C)Cc3cnn(C)c3)cc2OC)CC1 20536724 JDQKXJSPVXTVKA-NRFANRHFSA-N 431.581 1.438 0 50 IDAA NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 30836152 LIEJZONPUXNLHP-ZWKOTPCHSA-N 443.456 1.065 0 50 IDAA CO[C@@]1(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 167496842 JBFQHCJIYXXZRZ-VOFPXKNKSA-N 434.485 1.904 0 50 IDAA Cc1cccc(CN2CCN(C(=O)CN3CCC(c4nc(N(C)C)no4)CC3)CC2)c1 170601541 XCLKRXQEIUCAKC-UHFFFAOYSA-N 426.565 1.968 0 50 IDAA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1 217873722 ZETPMYBEMRJTHC-OAHLLOKOSA-N 428.397 1.759 0 50 IDAA biogenic CS(=O)(=O)N1CCN([C@H](c2cc(F)c(F)c(F)c2)c2sc3ncnn3c2O)CC1 252510408 ZJLRSRQIMYCHKI-CYBMUJFWSA-N 447.464 1.580 0 50 IDAA CO[C@H]1CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)C[C@H]1Cc1cc(C)no1 1704346947 CMHQQGAJZYJJMA-KDOFPFPSSA-N 425.482 1.604 0 50 IDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)Cc1cc(C)no1)CCCC(=O)NCCO2 1857714317 YYRQUTPOFKXNJC-UHFFFAOYSA-N 428.489 1.381 0 50 IDAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1CCc2ccnc(O)c2C1 1875304987 BQIUMSOXCUZLEY-CQSZACIVSA-N 436.559 1.468 0 50 IDAA Cn1nccc1[C@H](O)C(=O)N1C[C@@H](NC(=O)c2cc(O)cc(O)c2)[C@H](c2ccccc2)C1 1875331550 MTOOLLUCHMJIOJ-ZVDOUQERSA-N 436.468 1.289 0 50 IDAA N[C@]1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)C1 2325897300 UCGNGABFZWKFMC-YADARESESA-N 432.480 1.148 0 50 IDAA COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1c1nc(C)c2ccc(S(C)(=O)=O)cc2n1)C(C)C 11881836 JJCCDMRYYJLOGX-ROUUACIJSA-N 448.545 1.624 0 50 IDAA O=C1NCCN(Cc2cccc3ccccc23)[C@@H]1CC(=O)N1CCN(c2ncccn2)CC1 12385621 WNUABNVIXVFQLO-JOCHJYFZSA-N 444.539 1.669 0 50 IDAA CCCCOc1ccc(N2C(=O)C[C@@H](NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 19772004 AUQXLBMZOQJORG-LJQANCHMSA-N 431.514 1.935 0 50 IDAA C[C@@]1(c2cccc(CNC(=O)N3CC[C@@]4(C3)C(=O)Nc3ccccc34)c2)NC(=O)NC1=O 1320612075 MNVUNHDKVIHGSD-GOTSBHOMSA-N 433.468 1.547 0 50 IDAA Cc1cccc(N2CCN(CC(=O)Nc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)c1 1506402354 NQPRVGQKLUQLNV-FQEVSTJZSA-N 445.589 1.929 0 50 IDAA COCCO[C@@H]1COCC[C@H]1NC(=O)C(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1 1776002338 HBELCYNFUOKFGS-TZIWHRDSSA-N 444.532 1.404 0 50 IDAA Cn1cc(NC(=O)CN2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)cn1 1875239835 DDKQAQZAZUQKSH-IBGZPJMESA-N 440.548 1.251 0 50 IDAA O=C(N[C@H](Cc1ccccc1)Cc1cscn1)C(=O)N1CCC[C@@H]1[C@@H]1COCC[C@@H]1O 2325731675 BBOSSFIDZBVFIN-PMXSJFBMSA-N 443.569 1.802 0 50 IDAA C[C@@H](O)CN1CCCN(C(=O)Nc2ccc(S(=O)(=O)C[C@@H]3CCOC3)cc2)CC1 2325829829 SYWOTTVTGFJOBS-IAGOWNOFSA-N 425.551 1.417 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)Nc4ccccc4N4CCOC4=O)ccc3C2=O)C(=O)N1 2325886949 OXMKZNXCGSZRBR-SFHVURJKSA-N 448.435 1.657 0 50 IDAA CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC[C@@H]3CCCO3)c2=O)cc1 9598605 BVUYATSFNCAROK-INIZCTEOSA-N 429.498 1.908 0 50 IDAA CCN(Cc1ccncc1)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(OC)c1OC 12387819 UGPSVSXIPULBAG-IBGZPJMESA-N 426.517 1.838 0 50 IDAA COc1ccccc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 100056809 IGBYQUQFJOOTPH-GOSISDBHSA-N 429.498 1.334 0 50 IDAA Cn1c(C(=O)N2CCCC[C@@H]2CCc2cn(Cc3ccc(C(=O)O)o3)nn2)cnc1O 1875355714 OASAWUXEBPWEBD-CQSZACIVSA-N 428.449 1.684 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(C)(C)[C@H]3CCCN3)c(Br)cc21 2325825277 KSVDALAWKVMXIM-OAHLLOKOSA-N 445.383 1.696 0 50 IDAA O=C1CC[C@H](N2Cc3c(NCC(=O)N4CC[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1 2325897367 VHWDODNMQNVSEE-PMACEKPBSA-N 432.480 1.833 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)O[C@@H]4COC[C@H]4C4CC4)cc3C2=O)C(=O)N1 2325901143 VREDWAGFEPELLU-RCCFBDPRSA-N 427.457 1.099 0 50 IDAA O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2730784 MHKSGLSSMLKELA-UHFFFAOYSA-N 438.527 1.510 0 50 IDAA COC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1 13560821 TWUDQOSVGDGRHW-MRVPVSSYSA-N 447.010 1.644 0 50 IDAA CCCS(=O)(=O)c1ncc(CN2CCN(C(=O)OCC)CC2)n1C[C@@H]1CCCO1 20109589 CYGUCKGUEHMNDV-KRWDZBQOSA-N 428.555 1.520 0 50 IDAA Cc1nc(CN2CCN(C(=O)[C@@H]3CCC(=O)N(CCc4ccccn4)C3)CC2)cs1 20599048 IAKVWJZLPUGUTJ-GOSISDBHSA-N 427.574 1.972 0 50 IDAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)C(=O)CN1C(=O)CN(C)C1=O 823748551 UEPVBZAWDDNQNA-HXUWFJFHSA-N 433.472 1.413 0 50 IDAA CCc1nc(O)ccc1C(=O)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857697880 ALRBUIYAXZNNHA-SFHVURJKSA-N 430.549 1.429 0 50 IDAA O=C(O)c1cncc(-n2cc([C@H](NC(=O)c3cncc(F)c3)C3CCOCC3)nn2)c1 1875324925 OCJPEAWVYQPNKY-GOSISDBHSA-N 426.408 1.792 0 50 IDAA O=S(=O)(c1ccccc1-c1noc(Cc2cnn3c2CCCC3)n1)N1CCOCC1 1875346131 UGPDJMXMERLPGR-UHFFFAOYSA-N 429.502 1.881 0 50 IDAA O=C1CC[C@H](N2Cc3c(C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)cccc3C2=O)C(=O)N1 2325896865 JDSZDWUDUIOWAV-DCGLDWPTSA-N 427.457 1.068 0 50 IDAA COCc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325897111 OTNHYAZUDKQIEO-KRWDZBQOSA-N 443.481 1.395 0 50 IDAA O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2867167 JTIIHZSIMVIDIF-UHFFFAOYSA-N 428.470 1.056 0 50 IDAA Cc1nn(C)cc1CN1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccn2)C1 14747402 QEGSRMDDURFBSG-JOCHJYFZSA-N 427.549 1.780 0 50 IDAA CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O 252694629 NPQAQXMWDAMBJC-CWRNSKLLSA-N 437.518 1.225 0 50 IDAA biogenic C[C@@H]1CN(CC(=O)Nc2ccnn2Cc2cccs2)CCN1c1nccn2cnnc12 441044332 WVRSGUMKOCSGPN-OAHLLOKOSA-N 437.533 1.580 0 50 IDAA O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)C(=O)N1CC[C@H](c2ccc(O)cc2)C1 1875325617 QQULADGFINDURM-KRWDZBQOSA-N 442.516 1.469 0 50 IDAA CS(=O)(=O)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 1875390791 LDFHDGRPVQKXSD-UHFFFAOYSA-N 428.919 1.776 0 50 IDAA CS(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c1 2325887044 RJVVQKCGXOEYEX-QGZVFWFLSA-N 441.465 1.103 0 50 IDAA COc1cc(F)cc(CNC(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325895815 KOHVCWOVDUICDQ-GOSISDBHSA-N 425.416 1.525 0 50 IDAA O=C(NC[C@H]1CC2(CCC2)CN1C(=O)[C@H]1CCc2nn[nH]c2C1)c1cn2cccnc2n1 2332239568 NQXWWFOZBUQLTL-LSDHHAIUSA-N 434.504 1.154 0 50 IDAA Cc1ccc(S(=O)(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cc1 758705 VYFBBZSNSNLVMN-ISHFTEKXSA-N 438.505 1.782 0 50 IDAA COc1ccc(N(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccccc2)cc1 971737 OJGGRLOLPMGKMP-INIZCTEOSA-N 447.513 1.582 0 50 IDAA COc1ccc(F)c(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c1 19220855 BACFPSIJHDFYFN-GOSISDBHSA-N 425.530 1.730 0 50 IDAA COC(=O)C[C@H]1C(=O)NCCN1Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12 39359748 IXWRROVMTOYBRT-SFHVURJKSA-N 449.511 1.470 0 50 IDAA COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(C)n(CC(=O)O)c1=O 217602821 KWQBEGKBCMLOOI-AWEZNQCLSA-N 442.424 1.492 0 50 IDAA biogenic NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 245247193 RFKOLPRGCFYIKK-MGPQRACWSA-N 440.459 1.640 0 50 IDAA Cn1nccc1[C@@H](O)C(=O)N1C[C@@H](NC(=O)c2cc(O)cc(O)c2)[C@H](c2ccccc2)C1 1875331549 MTOOLLUCHMJIOJ-QKNQBKEWSA-N 436.468 1.289 0 50 IDAA COc1cc(OC)c(C[C@@H](C)NC(=O)[C@@H]2Nc3cc(C)ccc3S(=O)(=O)N2)c(OC)c1 2325877598 VNMBFJRXOHUHOU-ZUOKHONESA-N 449.529 1.798 0 50 IDAA COc1ccc(OC[C@@H](O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)cc1 789776 WKGHVIIKCZFADN-SFHVURJKSA-N 426.517 1.703 0 50 IDAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNC(=O)[C@H]3CCOC3)n2CC1 104464940 ZQNFBKVXAVPDLE-WMZOPIPTSA-N 441.532 1.396 0 50 IDAA Cc1cc(N2CCN([C@@H]3CN[C@@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1 113404154 WGRQANOPCQRCME-VQTJNVASSA-N 426.590 1.566 0 50 IDAA COc1ccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c(OC)c1OC 245247803 XSGQSKZQZXDUJQ-QZWWFDLISA-N 426.425 1.616 0 50 IDAA O=C(CN1C(=O)COc2ccccc21)N[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O 470227029 TZFGNWFIUJVMNN-QGZVFWFLSA-N 429.423 1.998 0 50 IDAA Cc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H](O)[C@H](Cc2ccc3ccccc3n2)C1 1704300132 YLEKZBPTCVZCIK-IIBYNOLFSA-N 425.510 1.866 0 50 IDAA CCCn1cc(CNC(=O)[C@@]23CC[C@@H](N4CCOCC4)C[C@H]2CCN(C(C)=O)C3)cn1 1857711389 WRHYYZSETJHJPU-MQSCRBSSSA-N 431.581 1.649 0 50 IDAA O=C(Cc1cc(O)nc(O)n1)NC[C@H]1CN(C(=O)c2ccnc(O)c2)Cc2ccccc21 1875358824 KYCLETGWUSITJX-HNNXBMFYSA-N 435.440 1.087 0 50 IDAA O=C(O)CCC1CCN(C(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325896028 PFHRYDRCCMSCMO-QGZVFWFLSA-N 427.457 1.165 0 50 IDAA CCn1ccnc1CN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)c(C)c1C 12430511 BVIQKESPMVNLTA-IBGZPJMESA-N 427.549 1.878 0 50 IDAA Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 13693143 FCNOBNNQDQQHPB-QFIPXVFZSA-N 449.555 1.473 0 50 IDAA COc1ccc(CCNC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC 19367984 PTMFTMIBAPJPFL-UHFFFAOYSA-N 441.528 1.909 0 50 IDAA CCN1CCCC[C@H]1C(=O)N1CC(=O)N(CCC(=O)OC)C[C@@H](OCc2ccncc2)C1 39344691 SCFNHEYYWHYDJK-UXHICEINSA-N 446.548 1.075 0 50 IDAA CCCn1c(=O)c2c(n(CC)c1=O)=N[C@H](c1cnn(Cc3cccc(C(F)(F)F)c3)c1)N=2 71250301 WDGFWZYVYUXIMM-QGZVFWFLSA-N 446.433 1.655 0 50 IDAA CCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 101397031 SCTSXRAQMFCZOR-DBHNTLKXSA-N 443.408 1.129 0 50 IDAA C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCCC[C@H]1C 242346938 ZKJANBXPNILKEK-GJYPPUQNSA-N 438.546 1.948 0 50 IDAA COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCN(c2ncccc2Cl)CC1 1506417829 BWRBXIATJLCXOL-UHFFFAOYSA-N 425.894 1.882 0 50 IDAA COc1c(F)cccc1CN1C[C@@H]2[C@H](CNC(=O)c3ccn(C)c(=O)c3)[C@H]3CC[C@]2(C1)O3 1857733467 LOUWFOBYNGQIHT-KKIGLAAZSA-N 441.503 1.942 0 50 IDAA NC(=O)[C@H]1CCN(C(=O)CC23CC4CC(C2)CC(CC(=O)N2CC[C@H](C(N)=O)C2)(C4)C3)C1 1875255851 QJNWIJVSZQKJOC-IDVZWQJJSA-N 444.576 1.021 0 50 IDAA O=C(N[C@@H]1C[C@H]2CC[C@H]1N(C(=O)c1ccnc(-n3cccc3)c1)C2)c1nc2ncccn2n1 1875359377 BLENDXJHAYMGQF-KBAYOESNSA-N 442.483 1.733 0 50 IDAA CO[C@@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)CN(C)c2ncnc3[nH]cnc23)C1 2325715492 BBQBZDZDWUDQRY-ZBFHGGJFSA-N 433.476 1.563 0 50 IDAA CS(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c1 2325887043 RJVVQKCGXOEYEX-KRWDZBQOSA-N 441.465 1.103 0 50 IDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCN=c4nc(C5CC5)[nH]s4)cc3C2=O)C(=O)N1 2325895877 LQIKYGDAIKNHCT-HNNXBMFYSA-N 439.497 1.283 0 50 IDAA CC(=O)NCc1ccc(C(=O)N2CCC[C@H]2C(=O)NCc2ccc3c(c2)CNC3=O)cc1 2325898492 HOGMIUGQFWKNEP-NRFANRHFSA-N 434.496 1.487 0 50 IDAA Cc1n[nH]c(CC(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3ccccn3)C2)n1 14532855 VCGJWKFFGKRMGX-HXUWFJFHSA-N 434.500 1.507 0 50 IDAA CN(c1ccc(C(=O)N2CC[C@H](O)[C@](CO)(Cc3ccccc3)C2)cc1)S(C)(=O)=O 1529099536 ASBGWSYPCKLCTI-RBBKRZOGSA-N 432.542 1.511 0 50 IDAA COC(=O)c1sc(N2CCN(c3cc(N4CC[C@@H]([C@@H](C)O)C4)ncn3)CC2)nc1C 1875362328 ACEKRLRNSMSIPD-HUUCEWRRSA-N 432.550 1.562 0 50 IDAA O=S(=O)(N1CCCCC1)N1CCN(C[C@H](O)COc2ccc3ccccc3c2)CC1 12360513 SSAUKRAQNSZZFD-NRFANRHFSA-N 433.574 1.928 0 50 IDAA Cc1cn(-c2cccnc2)[nH]c1=NC(=O)c1cn([C@@H]2CCS(=O)(=O)C2)nc1C(C)C 1875259052 CPLWAJQIADBACM-MRXNPFEDSA-N 428.518 1.929 0 50 IDAA NC(=O)Cc1occc1C(=O)N[C@@H]1CCC[C@H]2CC[C@H]1N2C(=O)c1n[nH]c2c1CCC2 2325798011 GPYWYSAOSKUUGS-JCURWCKSSA-N 425.489 1.475 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@@H]4C[C@@H]5[C@H]6CC[C@H](O6)[C@@H]54)cc3C2=O)C(=O)N1 2325900708 GOUUNBKSVLBOJR-ACDHPSKBSA-N 439.468 1.240 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(C3CCCC3)C(=O)C2)cc1 11814268 BCPLMNLWWOCWNE-NRFANRHFSA-N 442.560 1.389 0 50 IDAA CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](CNC(=O)c3cccs3)C2)cc1 12049255 CZPDGHIPUYJNDI-AWEZNQCLSA-N 442.584 1.982 0 50 IDAA COCc1c(C(=O)NCCNC(C)=O)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12218125 PNLLPSQMSJQYBK-UHFFFAOYSA-N 434.500 1.830 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cc(F)c(F)cc4F)CN3C2=O)cc1 14754305 QOWNQORTXUVJLD-NXXSPTCGSA-N 447.413 1.553 0 50 IDAA CC(C)Cn1c(CN2CCN(c3ncccn3)CC2)cnc1S(=O)(=O)C[C@H]1CCCO1 19227204 AOTOATDUSSJLEN-LJQANCHMSA-N 448.593 1.604 0 50 IDAA COc1ccc(CN(C)CCn2nc(C)cc2C)cc1OC[C@H](O)CN1CCN(C)CC1 22913404 WAFCTJUMCHLRCJ-JOCHJYFZSA-N 445.608 1.628 0 50 IDAA COCCOC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2Cl)CC1 55167868 MEGDLLBDFXYCBS-IBGZPJMESA-N 441.931 1.824 0 50 IDAA C[C@]1(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)CCS(=O)(=O)C1 229821770 RAOWCTXLLFDFEP-ACJLOTCBSA-N 428.942 1.079 0 50 IDAA Cc1cc(F)ccc1-n1cc(O)c(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)n1 434268556 CXCJVEQZOYMJBF-UHFFFAOYSA-N 429.496 1.796 0 50 IDAA CCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cn(C)nc2C)C1 1857711437 ZQSXSTYQKCOMQW-ZRCGQRJVSA-N 431.581 1.474 0 50 IDAA COCCC(=O)Nc1ccc(F)cc1C(=O)N1CCC(C(=O)NC[C@H]2CCCO2)CC1 1875256298 JFPRRLLPTUEPEZ-QGZVFWFLSA-N 435.496 1.948 0 50 IDAA COCCN1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1cccn1-c1ccccn1)CC2 12219256 JCDZDUOVSNXOAJ-IBGZPJMESA-N 426.517 1.875 0 50 IDAA O=CN1CCN(C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)CC1 14991323 JSSAOLAHROJPRB-UHFFFAOYSA-N 446.467 1.850 0 50 IDAA O=C(c1cnc2nc(O)nc(O)c2c1)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 498541945 UZEMSOQWSYIBJU-INIZCTEOSA-N 449.515 1.505 0 50 IDAA O=C(c1cc(C(F)F)[nH]n1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857719875 WLBMMVMMEYXCAC-UHFFFAOYSA-N 434.447 1.800 0 50 IDAA O=C(N[C@H]1CC[C@H](NC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)CC1)[C@H]1CC(=O)N(CC2CC2)C1 2325703180 QUFNWXFMBJDRRA-SOIMTFEMSA-N 444.576 1.047 0 50 IDAA CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)Nc2cnn3cccnc23)c1 2325818470 DOPKQGYANNZJFB-UHFFFAOYSA-N 431.293 1.696 0 50 IDAA CCN(CC)CCN(C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O 12034867 XWLJMOABIOSCHN-QHCPKHFHSA-N 434.556 1.574 0 50 IDAA CCN(Cc1ccc(OC)c(OC[C@H](O)CN2CCN(C)CC2)c1)Cc1cnn(C)c1 23374690 ZRBZGPMUSPYRGV-OAQYLSRUSA-N 431.581 1.438 0 50 IDAA Cc1cn2nc(C(=O)N3CCC(NC(=O)Cc4ccc(Cl)cc4)CC3)cc2c(=O)[nH]1 169780846 QOXWNULVCZFAFC-UHFFFAOYSA-N 427.892 1.948 0 50 IDAA CC(C)C[C@H](C)NC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 169780996 GSSGFRFNHHWIRJ-HNNXBMFYSA-N 435.546 1.850 0 50 IDAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 245310090 HNRXJCZEOHTRIT-YZNWFPQRSA-N 443.463 1.927 0 50 IDAA CC[C@@H](CO)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3c(C)noc3C)cc2)CC1 408520969 DDVWAYXLGKWSCE-KRWDZBQOSA-N 436.534 1.621 0 50 IDAA O=C(O)[C@H](c1ccccc1)N1CC[C@@H](NC(=O)[C@H]2CCCN2C(=O)Cc2ccccc2)C1=O 473722302 SFXHPUSGMKEHAE-SJBKTWHCSA-N 449.507 1.763 0 50 IDAA O=S(=O)(CCN1C[C@@H]2CN(Cc3ccncc3Cl)C[C@@]2(CO)C1)c1ccccc1 1772808046 FWVJXJSSYCSYOS-WIYYLYMNSA-N 435.977 1.935 0 50 IDAA O=C(CCn1cccn1)N1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 1857679978 CQTVJVNKMFLGTK-FQEVSTJZSA-N 430.480 1.710 0 50 IDAA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)CCCn1cccn1)C2 1857684702 ZDUVERCMYMKOMK-TXTKFYIRSA-N 432.565 1.946 0 50 IDAA CN1Cc2ccccc2[C@H](NC(=O)C(F)(F)CCn2cc(-c3ccc(=N)[nH]c3)nn2)C1=O 1875340816 TYOVUXOFKWTOJR-SFHVURJKSA-N 441.442 1.608 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(NC(=O)c4cc5ccccc5c(O)n4)cc3C2=O)C(=O)N1 2325896270 VGRBIOPMUXTYLH-GOSISDBHSA-N 430.420 1.954 0 50 IDAA CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cn1 13959985 BAUIRGLVKZRUMP-RPXHZFJKSA-N 438.509 1.633 0 50 IDAA Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@H](NCCCN1CCOCC1)C2 14742204 YZNYNXUTCHSCCV-SFHVURJKSA-N 429.540 1.658 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)o1 19229121 KAKFQFMGQCDRGC-SFHVURJKSA-N 431.924 1.676 0 50 IDAA CCN(Cc1cnn(C)c1)Cc1ccc(OC)cc1OC[C@@H](O)CN1CCN(C)CC1 20166972 HOOGRPXJWAGDMT-NRFANRHFSA-N 431.581 1.438 0 50 IDAA CCCN1CCC(NCc2ccc(OC)c(OC[C@@H](O)CN3CCN(C)CC3)c2)CC1 20203532 QCUIMCDSCHGDIJ-QFIPXVFZSA-N 434.625 1.646 0 50 IDAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)O 25691687 SNFAMLWBYDUMBA-MDASCCDHSA-N 430.457 1.268 0 50 IDAA COc1ccc(CCNC(=O)COc2c3c(cc4c2C(=O)N(C)CC4)OCO3)cc1OC 824549244 HHXRTBLBJQOANE-UHFFFAOYSA-N 442.468 1.798 0 50 IDAA biogenic CCn1cc(-c2noc(C(C)(C)n3ccc(=NC(=O)OC(C)(C)C)[nH]3)n2)c(O)nc1=O 1875351592 BHQJNXXKEBTHCY-UHFFFAOYSA-N 431.453 1.768 0 50 IDAA CCCNC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1ncc(F)c(=NC)[nH]1)C2 2356136930 BWMSSFOXGAOAOA-HYFFOGBASA-N 434.560 1.303 0 50 IDAA CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccc4c(c3)OCO4)C2)cc1 814395 OSMAHQXNBUFMMA-MRXNPFEDSA-N 437.499 1.898 0 50 IDAA CCCn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 11796850 JSLOESGSLSNMQQ-UHFFFAOYSA-N 427.480 1.550 0 50 IDAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cccc(F)c1)c(=O)n2C 12410758 SWQIYIPIGFEZIG-UHFFFAOYSA-N 440.431 1.927 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1)c1ccc(Br)cc1 14536234 FQWDBNKWUJQQNP-KSZLIROESA-N 442.313 1.890 0 50 IDAA CC(C)[C@H](C(=O)N1CC[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1)N1CCCS1(=O)=O 252480164 BXEIAYAWZFPJLY-GVDBMIGSSA-N 429.583 1.904 0 50 IDAA Cn1cnnc1Sc1ccc(CN2CCCN(S(=O)(=O)N3CCCC3)CC2)o1 825647824 REZNTNKUDYIBPS-UHFFFAOYSA-N 426.568 1.408 0 50 IDAA Cc1nn(CC(=O)N=S2(=O)CCC3(CC2)C[C@@H](NC(=O)CC(C)C)CCO3)c(=O)o1 2332238163 BVGLWANWMHKTQG-RGNYVWFISA-N 442.538 1.013 0 50 IDAA COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 900014 BJMMOPPVWRUKLE-UHFFFAOYSA-N 447.513 1.566 0 50 IDAA COc1cc(CNCCc2cccc(C)n2)ccc1OC[C@H](O)CN1CCC(O)CC1 11820786 RXUTYXOITJPEMP-JOCHJYFZSA-N 429.561 1.927 0 50 IDAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)c4cc(=O)n(C)c(=O)n4C)C3)ccc2c1 13595942 JVOOFUPLYBAULU-GOSISDBHSA-N 435.480 1.981 0 50 IDAA COC(=O)c1c(F)ccc(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1F 170617231 WWISPLPOPCNPML-SNVBAGLBSA-N 430.429 1.347 0 50 IDAA CC(=O)N1CCN(CCNS(=O)(=O)c2cnc3onc(-c4ccccc4)c3c2)CC1 225659140 REYLDPKAYXRBRZ-UHFFFAOYSA-N 429.502 1.332 0 50 IDAA COC(=O)[C@@H]1C[C@H](C(=O)OC)CCN1C(=O)[C@H]1CC(=O)N(c2ccc(SC)cc2)C1 230233957 QDJPMBVMCUILTI-KEYYUXOJSA-N 434.514 1.715 0 50 IDAA COc1ccccc1CCN1C[C@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CC1=O 253409060 LIUIEGUMRMJMRD-YZGWKJHDSA-N 435.524 1.894 0 50 IDAA biogenic Cc1ccc2c(c1)C(=O)NCCN(C(=O)CCc1ccncc1)CCCC(=O)NCCO2 1857704547 WSFBKZQIDMNKHW-UHFFFAOYSA-N 438.528 1.870 0 50 IDAA CNC(=O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccccc1 1875254244 IMEJDJBIOVPNOW-HXUWFJFHSA-N 429.542 1.999 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)/N=c3/sc4ccccc4n3C)CC2)cc1 1875303404 UKFLCKNBDOZXHT-QURGRASLSA-N 444.582 1.982 0 50 IDAA Cc1cc(CC(=O)N2CCC[S@@](=O)(=NC(=O)c3ccnc(-n4cncn4)c3)CC2)no1 2332238810 MTRFFBYZWXCVNE-HKBQPEDESA-N 443.489 1.042 0 50 IDAA COC(=O)[C@@H]1CCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 11790379 RETILACFMJXULU-CYFREDJKSA-N 435.480 1.833 0 50 IDAA CC(=O)NCCNC(=O)c1cc(NCc2ccc(C)cc2)cc(S(=O)(=O)N(C)C)c1 14741242 WRNOYRQLCGNLTJ-UHFFFAOYSA-N 432.546 1.723 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)NCCCc4ccccc4)c2=O)CCCC3)no1 169763861 FHHXRJPEHXGVQF-UHFFFAOYSA-N 437.500 1.708 0 50 IDAA Cc1nc(O)nc(O)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCCc3ccccc32)C1 245255041 DYDVOMCBBZHTHK-RDJZCZTQSA-N 446.529 1.791 0 50 IDAA COCCNC(=O)[C@@H](C)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(C)cc2)CC1 252430619 AWKCENBFUQTOKC-KZNAEPCWSA-N 439.578 1.347 0 50 IDAA COc1ccc(CCN2C(=O)[C@@H](CC(=O)N[C@H](CO)c3ccccc3)N=C2O)cc1OC 252539854 ONNSVJFGHIGOAP-QZTJIDSGSA-N 441.484 1.611 0 50 IDAA COc1ccccc1CCN1C[C@@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CC1=O 253409059 LIUIEGUMRMJMRD-HOJAQTOUSA-N 435.524 1.894 0 50 IDAA biogenic O=C1c2ccc(C(=O)N3CCOC[C@H]3c3nc[nH]n3)cc2C(=O)N1CCc1ccccc1 408516453 GVTVPLUYSPNORJ-IBGZPJMESA-N 431.452 1.857 0 50 IDAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cc2c(nc1O)CCC2 1857679770 UQSQYMSISLGZGI-IBGZPJMESA-N 442.560 1.355 0 50 IDAA O=C(CCc1cc[nH]n1)N1CCC[C@H](N2CCN(C(=O)c3c[nH]nc3C3CC3)CC2)C1 1875330954 JHINCAPEBPTCOK-SFHVURJKSA-N 425.537 1.392 0 50 IDAA O=C1CC[C@H](N2Cc3c(C(=O)NC4CCC5(CCNCC5)CC4)cccc3C2=O)C(=O)N1 2325895885 LVHGLWJNKNXTCP-IBGZPJMESA-N 438.528 1.490 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(NC(=O)c4coc(Cn5cccn5)c4)cc3C2=O)C(=O)N1 2325896032 PFQHFEPYEFGODQ-SFHVURJKSA-N 433.424 1.538 0 50 IDAA Cc1ccc(O)c(-n2c(=O)c3cc4c(=O)n(-c5cc(C)ccc5O)c(=O)c4cc3c2=O)c1 1211046 WAZUBLWGJREPSM-UHFFFAOYSA-N 428.400 1.919 0 50 IDAA COC(=O)c1ccc(OC[C@@H](O)CN(CCO)C[C@H](O)Cn2ccc3ccccc32)cc1 8685261 QNUHZILWONFXCK-SFTDATJTSA-N 442.512 1.523 0 50 IDAA CC(=O)NCc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)NC(=O)CCN3C)cc1 1875255714 LICXZSIIDCKGGF-UHFFFAOYSA-N 430.486 1.220 0 50 IDAA O=C1CC(C(=O)N[C@@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@H]2c2ccccc2)=NN1 1875330638 WJFDYGIIYWXJOQ-MAUKXSAKSA-N 426.423 1.494 0 50 IDAA Cn1ncc2c1C[C@@H](C(=O)NCCCCCNC(=O)[C@@H]1CCc3cnn(C)c3C1)CC2 2325699514 BRSXTYQKAJNIIN-CALCHBBNSA-N 426.565 1.466 0 50 IDAA COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC 8598461 VSAIOTYFUGBFRP-UHFFFAOYSA-N 448.497 1.671 0 50 IDAA COc1cc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc(OC)c1 12279902 VKKRYYGUQHXWEQ-LJQANCHMSA-N 437.566 1.600 0 50 IDAA O=C(c1cc(S(=O)(=O)N2CCOCC2)cs1)N1CCN(c2ccc(F)cc2)CC1 16652513 VNDCTJONHRJOTH-UHFFFAOYSA-N 439.534 1.871 0 50 IDAA CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1=O 473706510 PTTWINIASFTWPU-SLFFLAALSA-N 437.496 1.984 0 50 IDAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1)NCc1csc(-c2cnccn2)n1 827801714 UWVRYYVJOKHCOF-GOSISDBHSA-N 440.504 1.746 0 50 IDAA CN(CCCCCO)c1nnc(-c2cccc(CS(C)(=O)=O)c2)n1Cc1ccnn1C 1875341600 ZOCKPTVLPRKVRX-UHFFFAOYSA-N 446.577 1.870 0 50 IDAA CS(=O)(=O)C[C@H]1C[C@@H](NC(=O)CCCCCn2cc(-c3cnccc3C(=O)O)nn2)C1 1875355592 NNAQUDHKSAEFEU-GASCZTMLSA-N 449.533 1.538 0 50 IDAA C[C@@H]1CN(c2cc(CNC(=O)NCc3ccnc(N4CCO[C@H](C)C4)c3)ccn2)CCO1 2325740518 KFCHYOHNQRGPTD-QZTJIDSGSA-N 440.548 1.926 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)Nc4cnn(-c5ncccc5F)c4)cc3C2=O)C(=O)N1 2325895569 DKNKABGMCSLYBM-QGZVFWFLSA-N 448.414 1.420 0 50 IDAA O=C1CC[C@@H](N2Cc3c(C(=O)N4CCOc5c(F)cccc5C4)cccc3C2=O)C(=O)N1 2325895659 GFCOHCLQGJURLI-GOSISDBHSA-N 437.427 1.622 0 50 IDAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)/C=C/c1ccccn1)CC2 11786822 RZSPBKDUQPKOPG-WSRXNHEDSA-N 438.532 1.621 0 50 IDAA COC(=O)[C@@H]1CCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(CCN(C)C)C1=O 11841043 FAPYJUOVWONJPI-MBSDFSHPSA-N 429.517 1.107 0 50 IDAA COCC1CCN(Cc2ccc(OC)c(OC[C@@H](O)CN3CCCN(C)CC3)c2)CC1 20775517 OCOKFDLBOGCUCA-QFIPXVFZSA-N 435.609 1.931 0 50 IDAA CC(C)(C)CCS(=O)(=O)NCCS(=O)(=O)CCNS(=O)(=O)CCC(C)(C)C 225829319 CXLGYTUTYWTQLX-UHFFFAOYSA-N 448.673 1.112 0 50 IDAA C[S@](=N)(=O)CCCCc1cn(-c2cccc(C(=O)N3CC[C@](CO)(C(=O)O)C3)c2)nn1 1875354621 YOVLLSBPIOQZOM-GEFUHLBYSA-N 449.533 1.176 0 50 IDAA CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)N=[S@@](C)(=O)c2ccccc2F)[C@H](O)C1 1875356263 MQKCZFRDZVJABM-MYXHWSLCSA-N 437.515 1.097 0 50 IDAA NC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)CC1 2325713627 HDVXOPILLBNLSR-HNNXBMFYSA-N 431.876 1.775 0 50 IDAA CO[C@@H]1C[C@H](OC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C12CCC2 2325900581 AUJOLIJSTJMJGK-KURKYZTESA-N 441.484 1.631 0 50 IDAA C[C@H]1CN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)CCN1C 23129567 DLOLNVACXGYWQT-XDHUDOTRSA-N 438.503 1.970 0 50 IDAA COCCCn1c(C)cc(O)c([C@H](CC(=O)OC)c2ccc3c(c2)n(C)c(=O)n3C)c1=O 824396496 RLJZNOKELHZAPT-MRXNPFEDSA-N 443.500 1.784 0 50 IDAA biogenic O=C(COc1ccc(CN[C@H]2CCCN(C(=O)c3ccco3)C2)cc1)N1CCOCC1 952980783 APCYVKFAWZUAKR-IBGZPJMESA-N 427.501 1.912 0 50 IDAA NC(=O)c1ccc(NC(=O)Cn2cnc3ccc(I)cc3c2=O)cc1 624894 JSKDBJLTQBAFMM-UHFFFAOYSA-N 448.220 1.739 0 50 IDAA Cc1cccc(CNC(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1 12319362 RLBSEIRWRDFSNH-UHFFFAOYSA-N 432.546 1.970 0 50 IDAA CCOC(=O)C1=NO[C@H]2[C@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)[C@H]21 169301381 DWNHDAZTKYKHER-CZNNCAEOSA-N 442.468 1.431 0 50 IDAA O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)N1CC[C@H](CN2CCOCC2)C1 225808731 IWFSFIOIETVXKS-CQSZACIVSA-N 435.468 1.164 0 50 IDAA CSCC[C@@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn12 409413898 VZARMXCNNLBOQQ-HZPDHXFCSA-N 438.513 1.781 0 50 IDAA CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N[C@@H]1CC(=O)N(C2CCCCC2)C1 484920728 GEDKZBJTKNMIOE-OAHLLOKOSA-N 432.546 1.631 0 50 IDAA Cc1csc(CNC(=O)C[C@H]2COc3ccc(C(=O)N4CCOCC4)cc3N2C)n1 670438290 KQNJSDWPNPEVDZ-INIZCTEOSA-N 430.530 1.828 0 50 IDAA C=CC(=O)N(CC)CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1 1292937841 YZHLQVJRMZBHPV-UHFFFAOYSA-N 430.530 1.492 0 50 IDAA CO[C@@H]1CC[C@H](C(=O)NCc2c(C)noc2C)C[C@H]1NC(=O)CCn1ccccc1=O 1857683835 ZZLCDHLHYOFDBF-QXAKKESOSA-N 430.505 1.460 0 50 IDAA CCN(Cc1nc(O)c2ccccc2n1)C(=O)CCNC(=O)c1ccc(-c2nn[nH]n2)cc1 1875264970 OMJWZKNLMMEERZ-UHFFFAOYSA-N 446.471 1.684 0 50 IDAA NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2cc(Cl)ccc2C(=O)O1 2325860894 YHXRFWABEWNONJ-ROUUACIJSA-N 443.887 1.141 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)Nc4cccc5occc45)c3C2=O)C(=O)N1 2325897244 RREOGQVZVQFCSQ-MRXNPFEDSA-N 446.419 1.885 0 50 IDAA Cc1ccc(S(=O)(=O)N=[S@](C)(=O)C2CCN(C(=O)c3snnc3C)CC2)cn1 2332238908 PHYYPOPTFNWVGJ-HHHXNRCGSA-N 443.576 1.641 0 50 IDAA CS(=O)(=O)c1ncc(CN2CCC(CN3CCOCC3)CC2)n1C[C@@H]1CCCO1 11936237 GINCSNONCHQSCR-IBGZPJMESA-N 426.583 1.010 0 50 IDAA CC(C)CN1C[C@H](OCc2ccccc2)CN(C(=O)Cc2cnc3ncnn3c2)CC1=O 14744138 NVLUXLSWINQEBR-FQEVSTJZSA-N 436.516 1.579 0 50 IDAA COC(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2c(F)cccc2Cl)CC1 14953254 AZLZHRNGXLCTOK-QGZVFWFLSA-N 425.888 1.581 0 50 IDAA CN1CCN(CC(=O)OCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)CC1=O 170610695 BWZMDSINJIOOPG-QFIPXVFZSA-N 449.935 1.454 0 50 IDAA Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)CN1CCN(C)C(=O)C1 444303880 OJPCZFQEALYSKG-HXUWFJFHSA-N 425.533 1.222 0 50 IDAA COC(=O)N1CCC([C@@H](C)NCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)CC1 776809541 FFQHDPCSYGEXRH-UONOGXRCSA-N 438.550 1.068 0 50 IDAA C[C@@H](C(=O)N[C@H]1CCN(c2cnnc(O)c2Cl)C1)N1CCN(c2ccc(F)cc2)CC1 1456997691 RIXHZVLHTKJAFP-HOCLYGCPSA-N 448.930 1.880 0 50 IDAA O=C(NC[C@H](c1cccnc1)N1CCOCC1)NC[C@@H](c1cccnc1)N1CCOCC1 2325732000 DDFMQBKBZQZPAS-SZPZYZBQSA-N 440.548 1.223 0 50 IDAA C[S@](=O)(=NC(=O)Cn1cccn1)C1CCN(C(=O)c2ccnc(N3CCCC3)n2)CC1 2332238755 KBCVPICUMJZZOH-WJOKGBTCSA-N 445.549 1.203 0 50 IDAA COC(=O)c1cccc(C(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)N(C)C)C2)c1 11790253 DSLSCTIEXDYRHZ-UHFFFAOYSA-N 446.529 1.271 0 50 IDAA O=C(Cc1cccc(C(F)(F)F)c1)NCCn1cc(C(=O)N2CCSCC2)nn1 12160890 ZTIIAKQHBVULAG-UHFFFAOYSA-N 427.452 1.845 0 50 IDAA CC[C@@H](O)C1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(CCN(C)C)C2=O)CC1 12194802 YOVUJWKRCRWDHM-BWKNWUBXSA-N 443.588 1.953 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC2CCOCC2)c(OC)c1 12432236 CCRXVOYELYIUHC-HXUWFJFHSA-N 433.549 1.669 0 50 IDAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc(C)c(F)c1)c(=O)n2C 12462338 CQBHLTBBZRIAGF-UHFFFAOYSA-N 440.431 1.845 0 50 IDAA Cn1cc(CCNC(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)cn1 12586625 BAHGUYICKKWJME-UHFFFAOYSA-N 440.953 1.849 0 50 IDAA COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 19999728 VJBHNMXQCIZCIW-IBGZPJMESA-N 448.541 1.644 0 50 IDAA CC(C)(C)OC(=O)N1CCN([C@@H]2CCCN(Cc3cc(=O)n4nccc4[nH]3)C2)C(=O)C1 170600741 YPSZNCDWSXXUJR-MRXNPFEDSA-N 430.509 1.066 0 50 IDAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 245255220 GEUADDACMQBGLF-BZUAXINKSA-N 444.575 1.083 0 50 IDAA Cc1ccc(-c2noc([C@H]3[C@H]4C(=O)O[C@H]5C[C@H]3C[C@@H]54)n2)cc1S(=O)(=O)N1CCOCC1 248002337 DUTYVKBDGPFYSH-WBOSRHFRSA-N 445.497 1.731 0 50 IDAA COc1ccc(OC)c(N2C[C@H](C(=O)NC[C@@H]3CCC4(CCOCC4)[C@H]3O)CC2=O)c1 253393219 YOSGCFUUMCMLGT-MRUHUIDDSA-N 432.517 1.741 0 50 IDAA O=C(c1cncc(F)c1)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NC2CC2)C1 1857668271 TYNPDDZZGJNAQM-HCLVMJGWSA-N 430.524 1.833 0 50 IDAA C[C@@H]1[C@H](NC(=O)c2ccc(CNS(C)(=O)=O)o2)CCN1C(=O)c1cc(C2CC2)no1 2325839398 RVCFGDZXZORAQJ-BXUZGUMPSA-N 436.490 1.227 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)c4ccc(C5CC5)o4)cc3C2=O)C(=O)N1 2325895230 GSRSZGOILRUKQB-QGZVFWFLSA-N 449.463 1.921 0 50 IDAA CC(C)NC(=O)c1cn(CCN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 14986443 FLIYKBGOSVBCLX-UHFFFAOYSA-N 438.454 1.893 0 50 IDAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(Cc1cnn(C)c1)CC2 299758591 JSOLBRPQDYCTHB-UHFFFAOYSA-N 427.530 1.640 0 50 IDAA CCS(=O)(=O)N(C)c1ccc(N[C@@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1 2325827560 KEABIYCFPPZZLS-QGZVFWFLSA-N 431.470 1.915 0 50 IDAA Cn1cc(CN2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 14744651 ZSFACKUBOLRVGW-FGZHOGPDSA-N 429.524 1.841 0 50 IDAA Cc1cc(CC(=O)N2CCc3ncn4c3[C@H]2c2cccc(c2)OCCCNC(=O)C4)on1 1775976941 CGXPSJUYBVFCRL-JOCHJYFZSA-N 435.484 1.795 0 50 IDAA COc1ccc([C@H](CC(=O)NCc2nc(C)no2)c2c(O)n3ccccc3nc2=O)cc1 1776111489 BLODNKJOAJAVMY-INIZCTEOSA-N 435.440 1.939 0 50 IDAA CC(=O)N[C@H](C(=O)N1C[C@H](NC(=O)[C@H]2CNC(=O)CC2(C)C)CC2(CC2)C1)C(C)(C)C 2325823840 GDLZWBYNAZWFCM-JFIYKMOQSA-N 434.581 1.197 0 50 IDAA Cc1nn(C)c2ncc(NC(=O)c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)cc12 2325887048 RSEAVALVPVLQRB-QGZVFWFLSA-N 432.440 1.290 0 50 IDAA Cn1c(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc(=O)n(C)c1=O 2356143933 CWYRMNWCUUYEJF-DEOSSOPVSA-N 431.496 1.661 0 50 IDAA COCCN1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1cccn1-c1ccccn1)CC2 12219257 JCDZDUOVSNXOAJ-LJQANCHMSA-N 426.517 1.875 0 50 IDAA O=S(=O)(N1CCCCC1)N1CCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1 12360512 SSAUKRAQNSZZFD-OAQYLSRUSA-N 433.574 1.928 0 50 IDAA COc1ccc(CN2CCN(Cc3cnc(S(C)(=O)=O)n3CC(C)C)CC2=O)cc1 55568898 LYSIXBFPWAWPKY-UHFFFAOYSA-N 434.562 1.796 0 50 IDAA COc1ccc(-c2noc([C@@H]3CC(=O)N(c4cccc(S(N)(=O)=O)c4)C3)n2)cc1OC 170606721 IBIGYBBFMJHLMP-CYBMUJFWSA-N 444.469 1.922 0 50 IDAA Cn1cc([C@@H]2CN(C(=O)c3cnc(C4CC4)[nH]3)CCN2C(=O)c2cnc(C3CC3)[nH]2)cn1 1320074455 XPJXEZPKAPTDOT-SFHVURJKSA-N 434.504 1.961 0 50 IDAA COc1ccc2cc1OCCCNCC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775982993 GCUFNMCURIKOOC-FQEVSTJZSA-N 430.505 1.788 0 50 IDAA CC(=O)N[C@H](C(=O)NC[C@H](NC(=O)[C@@H]1CCCN1C(N)=O)c1ccccc1)C(C)(C)C 1875334436 OALUNFVVVROSRJ-OKZBNKHCSA-N 431.537 1.054 0 50 IDAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 1049258 FFIDXVHIKINFFD-HNNXBMFYSA-N 443.481 1.379 0 50 IDAA CCOC(=O)N1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOC)C2=O)CC1 12279793 ROYCOKPWBSADNS-HSZRJFAPSA-N 445.516 1.411 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1)c1cccc(F)c1F 14536798 OVWRJQRGWFOWGM-WBAXXEDZSA-N 429.423 1.379 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1ccccc1)CC2 14745075 IEVHFSOECYRIHR-LJQANCHMSA-N 439.560 1.942 0 50 IDAA Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)O)c1=O 35324127 LCZDCKMQSBGXAH-AWEZNQCLSA-N 429.454 1.205 0 50 IDAA in-vitro CC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1 230217717 KDVSOGNZGNIXIC-LQWHRVPQSA-N 437.562 1.363 0 50 IDAA O=C(CCn1c(O)nc2ccccc21)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 828005894 SOFNGFUDPRWXIO-JXHKIWKSSA-N 431.540 1.816 0 50 IDAA COc1ccc(OC[C@H]2CCCN(C(=O)CN3CCN(c4ncccn4)CC3)C2)cc1 1506403110 WAYDBFYXVRCEQP-IBGZPJMESA-N 425.533 1.925 0 50 IDAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)Cc1c(C)n[nH]c1C)C2 1857695075 SLZIXKUPVRPLTA-SELNLUPBSA-N 432.565 1.852 0 50 IDAA O=C1CN(Cc2cccc(OC[C@@H](O)CN3CCC(O)CC3)c2)CCN1c1ccccc1 12192017 QDPSTVRWBHNLJT-QHCPKHFHSA-N 439.556 1.732 0 50 IDAA Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 17098270 UBPGTFDXWTZRTB-UHFFFAOYSA-N 432.955 1.386 0 50 IDAA CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(OC)c(O)c2)c1 225497456 BYYGEUAWXRBTLY-UHFFFAOYSA-N 435.502 1.800 0 50 IDAA 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426.448 1.666 0 50 IDAA CCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CN2C1=O 14740828 VWDHYDDRMPOMHD-RCBQFDQVSA-N 449.433 1.889 0 50 IDAA CN(C)S(=O)(=O)c1cc(NC[C@@H]2CC=CCC2)cc(C(=O)NCCN2CCNC2=O)c1 14750825 XLVLMXDDFFCUQH-MRXNPFEDSA-N 449.577 1.460 0 50 IDAA COc1cccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1OC 15068204 LJXBPNYBYMJVJH-SFHVURJKSA-N 437.566 1.600 0 50 IDAA COC[C@H](C)N1CCC2(CC1)C(=O)N(CCN(C)C)C(=O)N2CCc1ccc(OC)cc1 19227526 WDNBXSAKQBGCCJ-IBGZPJMESA-N 446.592 1.933 0 50 IDAA COC(=O)C1=C(C(=O)OC)N2c3ccc(C)cc3C=C[C@]2(C)C(C(=O)OC)=C1C(=O)OC 19865164 BCRRAGSAYSEFFS-HSZRJFAPSA-N 441.436 1.843 0 50 IDAA CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H]1CCN([C@@H](C(=O)O)C(C)C)C1=O 478990231 LTJTTZRKFGJJJR-YESZJQIVSA-N 437.924 1.921 0 50 IDAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3cnc4ccccn4c3=O)CC2)O1)c1ccco1 1506404081 VCUUHEMFGNGMQD-MRXNPFEDSA-N 436.468 1.871 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1)c1cccc(Br)c1 14733607 SFTRJHWTEFPTIC-KSZLIROESA-N 442.313 1.890 0 50 IDAA COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c(OC)c1 19811795 ALAYFHYDYJKHDV-UHFFFAOYSA-N 447.557 1.814 0 50 IDAA CCn1nc(C)c(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)c1C 76871646 DJALWZCCUPUXLQ-LJQANCHMSA-N 443.548 1.544 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C[C@@]34C=C[C@H]2O4)CC1 252346996 PUBGQMMCPHQVAW-ZQAYVECASA-N 441.484 1.282 0 50 IDAA COc1cc(CNCCSc2ncn[nH]2)ccc1OC[C@@H](O)CN1CCSCC1 12457536 DJSDIQIIGBVMRL-INIZCTEOSA-N 439.607 1.484 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 14975206 XRUBAVRGAZZZHY-LJQANCHMSA-N 440.569 1.732 0 50 IDAA C[C@@]1(C2CCN(C(=O)Cc3ccsc3)CC2)NC(=O)N(CCN2CCOCC2)C1=O 15006742 APZOFUBSNSPUEK-NRFANRHFSA-N 434.562 1.172 0 50 IDAA Cc1cccc(CN2CCC(N3CCC(C(=O)N[C@H]4CCCCNC4=O)CC3)CC2)n1 55271363 WISKSLMCAISEDB-QFIPXVFZSA-N 427.593 1.851 0 50 IDAA COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)CC1 72434128 VLPYOFRJFBYGIN-UHFFFAOYSA-N 443.953 1.301 0 50 IDAA O=C(CC[C@H]1N=C(O)N(Cc2ccccc2)C1=O)N1CCN(CCc2ccncc2)CC1 252548533 QAJQWJNELMAXMI-OAQYLSRUSA-N 435.528 1.874 0 50 IDAA O=c1c(-c2ccc(Cl)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 253497344 PIIJBWCFNYXGGN-JBINPLMMSA-N 434.828 1.292 0 50 IDAA biogenic Cc1nnc(-c2ccc(NC(=O)C(=O)N[C@H]3CCCN(Cc4nccn4C)C3=O)cc2)o1 1875258730 CYXPJLIZWOLGGL-INIZCTEOSA-N 437.460 1.024 0 50 IDAA Cc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)nc(N2CCOCC2)n1 65362336 YEYOSTFYEKRHKM-UHFFFAOYSA-N 439.488 1.411 0 50 IDAA Cc1nc(C)n(CCNC(=O)[C@H]2CCCN(C3CCN(Cc4cccnc4)CC3)C2)n1 82120877 TTXLBVZMFFSMNE-NRFANRHFSA-N 425.581 1.783 0 50 IDAA COc1ccc(C(=O)N[C@H](C)CNC(=O)OC(C)(C)C)cc1S(=O)(=O)NC1CC1 170597468 XPJIHYMAPLVIIL-GFCCVEGCSA-N 427.523 1.779 0 50 IDAA CN(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)[C@H]1CS(=O)(=O)C[C@@H]1O 207765054 JTYWVHUKEUHBTI-HOTGVXAUSA-N 440.591 1.392 0 50 IDAA O=C(c1cccc(-n2ccnn2)c1)N1C[C@@H]2CCCC[C@]2(CN=c2ccc3nnnn3[nH]2)C1 1875360290 DSCZTXNRVFGKNQ-JTSKRJEESA-N 444.503 1.266 0 50 IDAA O=C(CSCC(=O)N1CCCC[C@H]1Cn1ccnn1)N1CCCC[C@H]1Cn1ccnn1 2325731123 XUWMXHFWSVQMPQ-ROUUACIJSA-N 446.581 1.065 0 50 IDAA Cn1ccnc1-c1cc(NC(=O)[C@H]2C[C@H]2C(=O)Nc2cc(-c3nccn3C)nn2C)n(C)n1 2325743773 JIAQQCKLHCCMLF-BETUJISGSA-N 448.491 1.168 0 50 IDAA NC(=O)NCCC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1scc2c1OCCO2 2325860507 KHCUJCDIQYJAAC-CZUORRHYSA-N 430.486 1.090 0 50 IDAA CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCCC3)nn12 9430985 ICSYARZJSZDETI-SFHVURJKSA-N 436.516 1.948 0 50 IDAA O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(C(=O)c3cc(F)c(F)cc3F)C[C@H]12 14533588 DNNXLBWTVHKLAL-RBUKOAKNSA-N 447.413 1.472 0 50 IDAA COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(CC[C@@H](C)c1ccc(C)o1)CC2 14540987 GQULHMMDGIVIOZ-MRXNPFEDSA-N 435.521 2.000 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5cccc(OC)c5)C(=O)[C@H]24)O3)CC1 137111469 CYBWPEYKLISFFX-XQQXVUDOSA-N 441.484 1.282 0 50 IDAA CCc1ccc(S(=O)(=O)N2C[C@@H]3CN(C(=O)c4cccnc4O)C[C@@]3(CO)C2)s1 1772807719 SXCOCLOFDGYGRQ-DJJJIMSYSA-N 437.543 1.166 0 50 IDAA O=C(O)C[C@H]1C[C@@H](n2cc(CCOCC(=O)NCC3(CO)CCCCC3)nn2)CCO1 1875356740 WDLPEWALVVXMEW-ZWKOTPCHSA-N 438.525 1.091 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CN=c4[nH]c5ccccc5n5cncc45)cc3C2=O)C(=O)N1 2325897692 DRUYGKDADQBQPE-LJQANCHMSA-N 440.463 1.678 0 50 IDAA C/C=C(\C)CN1CCc2c(C(=O)N3CCCC[C@H]3C(=O)OC)c(OC)cc(=O)n2CC1 12133541 OCONGDYIXPAZHD-VIHDGPTJSA-N 431.533 1.849 0 50 IDAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(n2cc(C(=O)NCC(C)C)nn2)CC1 12206584 YKYARMFSOVWMDT-UHFFFAOYSA-N 449.533 1.476 0 50 IDAA COCCCn1c(C(=O)NCCCN2CCOCC2)cc2c(=O)n3ccccc3nc21 12421607 BGOIXFLRHFRLMH-UHFFFAOYSA-N 427.505 1.138 0 50 IDAA COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2COC)(c2ccccc2OC)C1=O 14884933 HZPWRVUWHTZVPI-GAJHUEQPSA-N 432.517 1.756 0 50 IDAA 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]2c1cccnc1 238901758 MLQZGIPLWFHGLW-YGDNUDADSA-N 443.506 1.389 0 50 IDAA Cc1nc(CCNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCNC3)nc2c1CCCC2 1857685082 OLWPDVPVGYVRJM-OHUGHZGNSA-N 441.620 1.803 0 50 IDAA CCC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCc3ncc[nH]3)[C@@H]2c2ccc(OC)cc2)C1 1857725749 KYZAHVAXMLCVGM-WJPUGNRLSA-N 425.489 1.245 0 50 IDAA COC(=O)c1coc(CN2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)n1 1875239931 AGILCKXWLHQNMD-SFHVURJKSA-N 442.516 1.853 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)Nc4ccnn4C4CCC4)cc3C2=O)C(=O)N1 2325886837 LHSQARNCSAQGFD-KRWDZBQOSA-N 436.472 1.691 0 50 IDAA CC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C 863234 PWAQTSKRUIMQHF-KBPBESRZSA-N 432.502 1.241 0 50 IDAA O=C1CCC(C(=O)N2CC(=O)N(Cc3cccnc3)C[C@@H](OCc3ccccc3)C2)=NN1 14733212 VWSVYORMPSGGEJ-LJQANCHMSA-N 435.484 1.104 0 50 IDAA O=C(CCCn1nnnc1CN1CCOCC1)NCc1cc(C(F)(F)F)ccc1F 14961289 KADNRBMMNHBUTG-UHFFFAOYSA-N 430.406 1.760 0 50 IDAA NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 30836149 LIEJZONPUXNLHP-QZTJIDSGSA-N 443.456 1.065 0 50 IDAA CC(C)Oc1cccc(C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)S(C)(=O)=O)n1 170617224 WTXSDRQTAZAUOX-UHFFFAOYSA-N 441.531 1.161 0 50 IDAA O=C([C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1CCC(c2c[nH]c3ncccc23)CC1 410059557 RARCNJFPCXEPEF-CVEARBPZSA-N 430.530 1.305 0 50 IDAA CNc1cc(N2CCC[C@@H]2CNc2ccc(S(=O)(=O)N3CCCCC3)cn2)ncn1 462813629 BIAYPJOYIBUQDN-MRXNPFEDSA-N 431.566 2.169 0 50 IDAA CC(C)(C)OC(=O)NCc1cn(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nn1 1875355119 ATDUDKJLZXHCRV-INIZCTEOSA-N 440.460 1.053 0 50 IDAA C=CC(=O)Nc1ccc(C(=O)N2CC[C@H]3[C@@H](C2)NC(=O)CN3C(=O)OC(C)(C)C)cc1 1875371095 OQKZBDPRMHMDEX-SJORKVTESA-N 428.489 1.761 0 50 IDAA CCN1C(=O)C[C@@](CC(=O)N2CCN(C(=O)c3ccco3)CC2)(c2ccccc2C)C1=O 11839722 YBYBLNGPARWHRW-DEOSSOPVSA-N 437.496 1.979 0 50 IDAA C[C@H]1OCC[C@]12CN(CC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)CCO2 470947569 QSWULDMBHACTEQ-KUHUBIRLSA-N 429.439 1.982 0 50 IDAA CNc1nc(C(N)=O)c(NC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)s1 1529155168 PGYVBCGSIHBOLT-UHFFFAOYSA-N 447.517 1.792 0 50 IDAA O=S(=O)(Nc1ccc(Br)c(O)c1)c1ccc2c(c1)S(=O)(=O)NC=N2 2325749248 DYQXGUASWITMPB-UHFFFAOYSA-N 432.277 1.907 0 50 IDAA O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccncc1 1853537 XWHTZVOXEHMPJI-SFHVURJKSA-N 431.330 1.061 0 50 IDAA O=C(OCCNC1=NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 2482754 UNEIADXOBNBOGV-ZDUSSCGKSA-N 447.900 1.975 0 50 IDAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2cnn(C)c2)CC(=O)N(CCc2ccccc2)C1 14531610 INSASHTWUJYKON-JOCHJYFZSA-N 441.576 1.561 0 50 IDAA O=C1CCC(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccccc3)C2)=NN1 14534980 QJKVJXKSBPWAKD-LJQANCHMSA-N 426.517 1.841 0 50 IDAA Cc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)CCN(C)[C@@H]2CCS(=O)(=O)C2)O3)nc1 14885417 FFPYUQNSRWPMOR-WOJBJXKFSA-N 443.569 1.986 0 50 IDAA CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(N)=O 16475604 RFDHLPBETOSUSI-UHFFFAOYSA-N 430.343 1.524 0 50 IDAA O=C(NCc1cnc(-c2ccccc2)s1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 23153369 ZKOBKBXKLNILJK-GOSISDBHSA-N 428.558 1.997 0 50 IDAA CC(=O)OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 39945496 XDMACMMTPGFUCZ-QGLKVJOYSA-N 438.429 1.286 0 50 IDAA COc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]23)c(OC)c1 229864567 RLIAYFATZPZDJF-BDXSIMOUSA-N 440.408 1.305 0 50 IDAA COc1ccc([C@@H]2Cn3nnc(CN4CCC(NC(=O)c5cnccn5)CC4)c3CO2)cc1 263619297 YAAPKVCSDYXDMR-QFIPXVFZSA-N 449.515 1.743 0 50 IDAA COc1ccccc1C1(C(=O)N2CCN(c3nccn4cnnc34)[C@@H](C)C2)CCOCC1 1875264077 CPEOVTAODYHRPZ-KRWDZBQOSA-N 436.516 1.918 0 50 IDAA NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCC[C@H]2NC(=O)C2(Nc3ccccc3)CC2)o1 2325827521 IPDVYQSRKGZVQL-HUUCEWRRSA-N 432.502 1.339 0 50 IDAA O=C1CC[C@H](N2C(=O)c3ccc(NC(=O)COc4ccc(Cl)nc4)cc3C2=O)C(=O)N1 2325899963 GKHQDSSMZOXYND-AWEZNQCLSA-N 442.815 1.154 0 50 IDAA CCN1C(=O)C[C@](CC(=O)N2CCN(C(=O)c3ccco3)CC2)(c2ccccc2C)C1=O 11839724 YBYBLNGPARWHRW-XMMPIXPASA-N 437.496 1.979 0 50 IDAA CCN1CCC(CCNC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(OC)c(C)c2)CC1 12431241 WCPHGAMOZPRRIU-NRFANRHFSA-N 430.593 1.932 0 50 IDAA Cc1nc(C)n(CC(=O)N2CC(=O)N(CC(C)C)C[C@@H](OCc3ccccc3F)C2)n1 14741180 QVWGRIDJVJFCOB-LJQANCHMSA-N 431.512 1.946 0 50 IDAA O=C(CO)N1CCC2(CCc3c(N4C[C@@H](O)[C@H](F)C4)nc(-c4ccccc4)nc32)CC1 1857707330 ODWCBVHKNASHRY-QZTJIDSGSA-N 426.492 1.461 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@@]4(c5ccccc5)CCOC4)ccc3C2=O)C(=O)N1 2325897114 OUAOBRRTINPVKS-DVECYGJZSA-N 448.479 1.885 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSCC(=O)Nc1ccccc1 1786285 ZMVQAAWWNRSSOO-UHFFFAOYSA-N 438.307 1.558 0 50 IDAA COc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3)cc1 9252583 ZXYOTYDEJLGSII-GOSISDBHSA-N 428.470 1.340 0 50 IDAA Cc1cc(CN(C)C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)n[nH]1 11662608 MFJZYDUQZBPPOU-UHFFFAOYSA-N 435.550 1.640 0 50 IDAA O=C(NCc1nnc2n1CCN(C(=O)Cc1cccc3ccccc13)CC2)[C@H]1CCOC1 11871885 NACMMTOAPVIQMV-IBGZPJMESA-N 433.512 1.711 0 50 IDAA O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 14981425 AOPXBSCQCZHENO-XLIONFOSSA-N 445.527 1.039 0 50 IDAA Cc1noc(C)c1CCCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1 225441965 SWNPTPLTDNNXPR-QAPCUYQASA-N 425.482 1.303 0 50 IDAA Cc1c(Sc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)nn2c(C(F)(F)F)nnc2c1C 1319747151 GFDACCXDTZFDRE-SECBINFHSA-N 447.468 1.942 0 50 IDAA CNC(=O)Cn1cc(NC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cn1 1529104546 QEVOYNOFUSENOI-UHFFFAOYSA-N 429.477 1.137 0 50 IDAA CCn1c(=O)c(C)nc2cc(C(=O)NS(=O)(=O)Cc3ccc(C(=O)NC)cc3)ccc21 1875262874 YFZIIVGOAZZHAQ-UHFFFAOYSA-N 442.497 1.344 0 50 IDAA Cn1c(-c2cc(Br)n[nH]2)nnc1N1CCC(S(=O)(=O)N2CCCC2)CC1 1875309324 HWPFMVHAQPAKRI-UHFFFAOYSA-N 444.359 1.362 0 50 IDAA COC(CNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)OC 2049513408 PRRPEPJBMJVELH-CQSZACIVSA-N 441.440 1.386 0 50 IDAA O=C(c1cc(-n2cnnn2)n[nH]1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2Cc1ccccc1 2356159311 VIWHHCKCLKNHQL-ZFMNYDKASA-N 432.532 1.943 0 50 IDAA CCN(C[C@@H]1CCCO1)C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 12590750 NRJGVUBYZNQKOP-FQEVSTJZSA-N 439.578 1.977 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)cc1C 65363397 KXZRSJUQEZCCQZ-UHFFFAOYSA-N 447.561 1.450 0 50 IDAA CN1CCN(C(=O)CC2CCN(c3nc4ccccc4nc3N3CCOCC3)CC2)CC1 301914619 UYOJMZGBHDXDLR-UHFFFAOYSA-N 438.576 1.847 0 50 IDAA C[C@@H]1CN(c2ccc(NC(=O)c3ccc(S(=O)(=O)CC(N)=O)cc3)cn2)C[C@@H](C)O1 463387255 ADWSGCWMCHGVFK-ZIAGYGMSSA-N 432.502 1.207 0 50 IDAA Cc1csc(S(=O)(=O)N2C[C@@H]3CN(Cc4cnn5cccnc45)C[C@]3(CO)C2)c1 1772811486 UUEBJAHRVYWAMQ-QFBILLFUSA-N 433.559 1.214 0 50 IDAA O=C1Nc2ccccc2OC[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)Cc1cn2ccsc2n1 2325861207 ITVSTZFOKKWMBK-HOTGVXAUSA-N 439.497 1.445 0 50 IDAA O=C(N[C@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1ccco1 3014939 HMPNLKYQRJOOOS-GMSGAONNSA-N 434.754 1.357 0 50 IDAA O=C(Cn1[nH]c(=O)ccc1=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1 14993217 DOEDEJAKNMFHCR-UHFFFAOYSA-N 444.495 1.841 0 50 IDAA CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 38429258 PYXZXWLFAMZVPY-SDBHATRESA-N 447.231 1.457 0 50 IDAA in-vitro CS[C@@H]1CN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1N1CCCC1 253370906 XTJIQSKEPABWEI-QZTJIDSGSA-N 437.587 1.514 0 50 IDAA CSCC[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 253413964 WCNUTESGURWCEK-PWSUYJOCSA-N 441.351 1.909 0 50 IDAA COc1ccc(-c2cc(=NC(=O)c3snnc3C)n([C@@H]3CCS(=O)(=O)C3)[nH]2)cc1 334158025 INBZAWLVFMUSFY-CYBMUJFWSA-N 433.515 1.752 0 50 IDAA Cc1[nH]nc(C(=O)N2CCC[C@H]([C@@H]3CCCN(C(=O)CC4=NN(C)C(=O)C4)C3)C2)c1C 1875322400 REZZIRMTOAEAOF-SJORKVTESA-N 428.537 1.726 0 50 IDAA O=C(N=[S@@]1(=O)CCCN(C(=O)[C@@H]2[C@H]3COC[C@H]32)CC1)c1cnc(-c2ccccn2)s1 2332238862 OLTBPKLHXMTLTJ-QHXDYJBFSA-N 446.554 1.938 0 50 IDAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12 2356140486 KVXHZFDUPQQAQP-MTLIHHAJSA-N 439.556 1.382 0 50 IDAA O=C1[C@H]2C3C=CC([C@H]2C(=O)N1Cc1cccnc1)[C@H]1C(=O)N(Cc2cccnc2)C(=O)[C@@H]31 2173658 OROWPZZWTYLNEV-ICDVORIESA-N 428.448 1.195 0 50 IDAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1 2881423 RTIGXTMUJBJOON-UHFFFAOYSA-N 431.514 1.858 0 50 IDAA CCOC(=O)CNC(=O)N1CCC[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 14961320 OSCJXGSUTUROQL-GOSISDBHSA-N 431.537 1.495 0 50 IDAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccc(CO)o2)CC3)c1 15005131 NWZVUKRZSSDHGH-OAHLLOKOSA-N 425.489 1.921 0 50 IDAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(C)C[C@@H]2C(C)C)(c2ccccc2OC)C1=O 20453150 UMDSYRMLSIBJHC-DVECYGJZSA-N 445.560 1.527 0 50 IDAA O=C(NCCc1cnn(-c2ccccc2)c1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 20913362 GQVJIKFCLKEAOY-HXUWFJFHSA-N 425.533 1.102 0 50 IDAA CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H]1COCCN(C(=O)c2cccc3c2CCN3)C1 1875345081 RLBCAYAAHTYVIU-UWJYYQICSA-N 430.549 1.410 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CC[C@H](c5cnccn5)C4)ccc3C2=O)C(=O)N1 2325901533 JXIKDMGLYHXXQE-UGSOOPFHSA-N 434.456 1.259 0 50 IDAA C[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)C[C@@H](C)O1 20513263 GCCQPAUKLTVVHL-CHWSQXEVSA-N 449.914 1.884 0 50 IDAA Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)n1 67629848 XZDOYSJAKOATNM-UHFFFAOYSA-N 435.525 1.580 0 50 IDAA CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2noc(-c3cccc(F)c3)n2)cc1 170619797 UCMDUIMKWBAKLG-UHFFFAOYSA-N 440.478 1.605 0 50 IDAA CC1(Cn2cc(C(=O)N[C@@H]3CC(=O)N(Cc4ccccc4C(F)(F)F)C3)nn2)COC1 466356073 XYWQUTZGJHTRLT-CQSZACIVSA-N 437.422 1.864 0 50 IDAA Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CCN(CCS(C)(=O)=O)CC3)c2C)n1 731650949 UHCQQTTUHVIZLG-UHFFFAOYSA-N 448.593 1.064 0 50 IDAA COC(=O)c1sc(N2CCN(c3cc(N4CC[C@H]([C@H](C)O)C4)ncn3)CC2)nc1C 1875362327 ACEKRLRNSMSIPD-GJZGRUSLSA-N 432.550 1.562 0 50 IDAA Cc1cn(-c2cccnc2)[nH]c1=NC(=O)[C@H]1C[C@@H]1C(=O)N=c1[nH]n(-c2cccnc2)cc1C 2325732502 LKFQFVXDPYVURP-OALUTQOASA-N 442.483 1.522 0 50 IDAA O=C1C[C@@H](C(=O)N[C@@H](CNC(=O)c2cccc3sncc23)c2ccccc2)NC(=O)N1 2325850245 RCBYDQSSWOQPIH-HOTGVXAUSA-N 437.481 1.482 0 50 IDAA COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(CNCCc2ncccc2C)c1 11873314 YDSIXIROVAENMM-OAQYLSRUSA-N 429.561 1.927 0 50 IDAA COCCN(C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C(C)C 12592795 MULAQLZGEKOIJF-UHFFFAOYSA-N 427.567 1.833 0 50 IDAA COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 19810009 OAZBQDVHJUDTEP-UHFFFAOYSA-N 447.557 1.982 0 50 IDAA O=C(NCc1ccccn1)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 169772509 IDVIJBIGLSKXOG-UHFFFAOYSA-N 442.497 1.011 0 50 IDAA Cc1nc2c(n1[C@H]1CCN(C(=O)CCNC3=NS(=O)(=O)c4ccccc43)C1)CCCC2 225735813 VXCBQTXGCISVNB-INIZCTEOSA-N 441.557 1.973 0 50 IDAA CC(C)S(=O)(=O)N1CCN(Cc2oc(CN3CCCCCC3)cc(=O)c2O)CC1 253412846 SFSSOYIBWMJVSS-UHFFFAOYSA-N 427.567 1.577 0 50 IDAA COc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCN(CCCc1ccccc1)CC2 299756439 IIJWIYFCRGSUKM-UHFFFAOYSA-N 438.572 1.735 0 50 IDAA CN(C)Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)nc1 798327561 QUIZJESPMXPPFM-UHFFFAOYSA-N 437.953 1.406 0 50 IDAA CN(Cc1ccc(C(=O)O)o1)C(=O)[C@@H](CCC(N)=O)n1cc(-c2ccn(/C=C/F)n2)nn1 1875358181 MKTWXUXNJXWQNV-LOWQCSRCSA-N 445.411 1.296 0 50 IDAA CNC(=O)N(C)c1ccc(NC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325896258 VEQOSKYRDDTAFX-GOSISDBHSA-N 449.467 1.476 0 50 IDAA Cc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)sc2nc3n(c(=O)c12)CCCC3 8588316 HDCYHJYLXZGNGC-UHFFFAOYSA-N 446.554 1.723 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CNCc3n[nH]c4c3CCC4)cc2)CC1 12299656 JNCVODODFIYHNG-LJQANCHMSA-N 442.560 1.813 0 50 IDAA COc1cc(CNCCSc2nc(C)n[nH]2)ccc1OC[C@H](O)CN1CCOCC1 12716450 MVWLARKUDLOFHH-QGZVFWFLSA-N 437.566 1.076 0 50 IDAA O=C1CC[C@H](C(=O)N2CCC(C(=O)N3CCOCC3)CC2)CN1CCCc1ccccc1 12762831 JCYCRUHAGQTFHL-QFIPXVFZSA-N 441.572 1.955 0 50 IDAA CC(C)CN1C[C@@H](OCc2ccccc2F)CN(C(=O)CSc2nncn2C)CC1=O 14531958 URMIPFBWBBKOQY-QGZVFWFLSA-N 449.552 1.959 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(Cc3csc(C)n3)CC2)o1 20449513 HDYBPEVIKDLNQQ-LJQANCHMSA-N 431.562 1.388 0 50 IDAA COC(=O)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(O)cc1 470672395 VVMHOIFLWOQXNM-VBKZILBWSA-N 426.425 1.547 0 50 IDAA Cc1nc2c(n1[C@@H]1CCN(C(=O)CCNC3=NS(=O)(=O)c4ccccc43)C1)CCCC2 225735839 VXCBQTXGCISVNB-MRXNPFEDSA-N 441.557 1.973 0 50 IDAA CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245310414 JCKOUAWEMPKIAT-WKWVNEEDSA-N 440.470 1.862 0 50 IDAA COCCNS(=O)(=O)c1cccc(CNC(=O)C(=O)Nc2ccc3[nH]ccc3c2)c1 441971727 CVYMTFXOXRFOQA-UHFFFAOYSA-N 430.486 1.348 0 50 IDAA Cc1nc(SCC(=O)N[C@@H](CNC(=O)[C@H](C)N2CCCCC2=O)C2CCCC2)n[nH]1 1875346083 RZVLYKUEZAIECC-BBRMVZONSA-N 436.582 1.397 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(-n4cc(-c5ccc6c(c5)NCC6)nn4)cc3C2=O)C(=O)N1 1875356089 STCCMMNZIAQJIS-HXUWFJFHSA-N 428.452 1.663 0 50 IDAA Cc1c(C(=O)N(C)C[C@@H](O)CO)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12217489 HXYZTBAXROIACK-CYBMUJFWSA-N 430.486 1.766 0 50 IDAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(C3CCCC3)CC2)cc(OC)c1 12595091 HZEUHYJJSADFGJ-JOCHJYFZSA-N 444.576 1.481 0 50 IDAA COCCN1C(=O)C[C@](CC(=O)NCc2ncccc2C)(c2ccccc2OC)C1=O 15072463 DPVOKWQHLFEBLW-HSZRJFAPSA-N 425.485 1.748 0 50 IDAA COc1cccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)c1OC 20999590 VYHODTPFZVIISE-GOSISDBHSA-N 429.521 1.191 0 50 IDAA COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](Sc3nc(O)c(C)c(O)n3)C2=O)c1 100123123 NUUYRCIAFLIRHB-GFCCVEGCSA-N 447.425 1.194 0 50 IDAA Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 144524022 YJLIKUSWRSEPSM-WGQQHEPDSA-N 448.483 1.299 0 50 IDAA in-vitro CC(C)C[C@H]1[C@@H](C(=O)NC(C)C)C[C@H]2CN(C(=O)c3cc4ncccn4n3)CC(=O)N21 1857731408 HFERYAZYILGUPT-BQFCYCMXSA-N 426.521 1.342 0 50 IDAA CS(=O)(=O)N1CCC[C@@H](NC(=O)c2cnc3sc(Cc4ccccc4)cn3c2=O)C1 1875255713 JSAVEBIULIGRCG-OAHLLOKOSA-N 446.554 1.501 0 50 IDAA Cn1cnc2cc(C(=O)N3CCCCNC(=O)C[C@@H]4CCCCN4CCC3)ccc2c1=O 2100533658 DDSCTQBIHXBBLM-IBGZPJMESA-N 439.560 1.920 0 50 IDAA O=C([C@@H]1CCCC[C@H]1C(=O)N1CCC[C@@H](c2nc[nH]n2)C1)N1CCC[C@H](c2nc[nH]n2)C1 2325709750 FYMVOMQPULORFM-XMTFNYHQSA-N 440.552 1.841 0 50 IDAA CC(C)[C@@H](CNC(=O)c1nnn2c1C(=O)NCC2)NC(=O)[C@@H](C)OC1CCCCCC1 2325826923 QBAWHOOEHSDSSE-GDBMZVCRSA-N 434.541 1.020 0 50 IDAA COc1cccc2c1CC[C@@H]2NC(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325886771 IQAJHEDLHVLMFD-OALUTQOASA-N 433.464 1.874 0 50 IDAA CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1Cl 3062371 RTTGXAQBAYCWGI-SNVBAGLBSA-N 428.276 1.236 0 50 IDAA biogenic CC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)Cn2nc3ccccc3n2)CC1=O 14538437 FAGJZGOIYZTAAR-IBGZPJMESA-N 436.516 1.739 0 50 IDAA O=C1C[C@H](c2ccc(C(F)(F)F)cc2)c2c(O)nc(N3CCN(CCO)CC3)nc2N1 828760465 KIYIRLALMYEDDB-CQSZACIVSA-N 437.422 1.789 0 50 IDAA NS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H]2[C@H]3Cc4c(Br)cccc4[C@H]32)c1 1309742314 NAPULBBUXFXXMZ-NUEKZKHPSA-N 443.344 1.713 0 50 IDAA O=C1CO[C@@H](COc2ccc(F)cc2)CN1C1CCN(c2ncnc3[nH]cnc23)CC1 1857690854 OLJKBPHOFUINLA-QGZVFWFLSA-N 426.452 1.767 0 50 IDAA O=C(CCn1cnnn1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12570338 BHTGJNXPVHBYML-HSZRJFAPSA-N 438.576 1.950 0 50 IDAA CC1=C(C(=O)N2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)OCCO1 19794849 GRTGBANGHLOOCJ-LJQANCHMSA-N 429.517 1.802 0 50 IDAA COC(=O)c1ccccc1N(C)C(=O)COC(=O)[C@@](C)(O)CN1Cc2ccccc2C1=O 225664149 FXIPGHHKGOTEOK-QHCPKHFHSA-N 440.452 1.386 0 50 IDAA Cc1cn2nnc(C(=O)N3CCC(C(=O)NCc4cc(F)cc(F)c4)CC3)c2c(O)n1 263619007 WMCGBRJUNSWJCZ-UHFFFAOYSA-N 430.415 1.585 0 50 IDAA COc1cccc(CN2CCC[C@]3(CCN(c4cncc(C(N)=O)n4)C3)C2=O)c1OC 426397620 RDGDSVAWVOIMMF-JOCHJYFZSA-N 425.489 1.612 0 50 IDAA Cc1ccc(C(=O)N2CC3(CCC3)C[C@@H]2CNC(=O)c2cc3c(=O)[nH]ccn3n2)cc1O 1875359069 SSNUROKKEFEULG-MRXNPFEDSA-N 435.484 1.851 0 50 IDAA CN(C)Cc1cccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c1 2325895891 LXVDAPRUWWUDLI-FQEVSTJZSA-N 449.511 1.831 0 50 IDAA CC[C@H](C(=O)N1CCC[S@@](=O)(=NS(=O)(=O)c2ccc3c(c2)CCO3)CC1)N(C)C 2332239021 UFXBOJMYIXPXKH-UULLZXFKSA-N 443.591 1.351 0 50 IDAA CS(=O)(=O)c1ncc(CN2CCC(CN3CCOCC3)CC2)n1C[C@H]1CCCO1 11936238 GINCSNONCHQSCR-LJQANCHMSA-N 426.583 1.010 0 50 IDAA CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCN3CCCCC3)cc2)CC1 12073249 NJWOGZMPIBUKNF-UHFFFAOYSA-N 438.594 1.552 0 50 IDAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)CSC)C1 14743641 ZTSDDTNQZUPHOU-IBGZPJMESA-N 435.590 1.517 0 50 IDAA O=C1NCCN(CCCc2ccccc2)[C@@H]1CC(=O)N1CCN(Cc2ccccn2)CC1 19224184 QQOTZYYOGIUPQS-HSZRJFAPSA-N 435.572 1.549 0 50 IDAA COc1ccc(CCC(=O)NC2CCN(C(=O)c3cc4c(=O)[nH]c(C)cn4n3)CC2)cc1 169777020 GDKWJJQNUMNBHP-UHFFFAOYSA-N 437.500 1.693 0 50 IDAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)[C@@H]1CC13CCCC3)CC2 299768453 KUROBUYVCIZPPA-KRWDZBQOSA-N 445.560 1.930 0 50 IDAA O=C1NCCCN(Cc2ncc[nH]2)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875239985 CAWRFCMZYUSPGH-RGZWJVDOSA-N 434.544 1.458 0 50 IDAA Cc1nc(C)n(CC(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)n1 1875241775 GVOYGHOGMBOQDV-HXUWFJFHSA-N 440.548 1.314 0 50 IDAA O=C(CN1CCN(c2ncccn2)CC1)N[C@H]1COC[C@H]1Cc1ccnc2ccccc12 1875244207 DMYODCQNEFUUJL-KNQAVFIVSA-N 432.528 1.521 0 50 IDAA O=C1CN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 1875265456 YSUYJNSQUWAEPU-SJORKVTESA-N 436.331 1.859 0 50 IDAA C[C@]1(C(=O)N2CC[C@H]([C@@H]3CCN(C(=O)c4ncnc5ccsc45)C3)C2)CCNC1=O 1875360847 MJFOVHDLIDHXLE-YPENRWOSSA-N 427.530 1.528 0 50 IDAA CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 596731 IXTMWRCNAAVVAI-UHFFFAOYSA-N 441.575 1.983 0 50 IDAA biogenic,fda O=C(c1cccc(NN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)N1CCN(c2ncccn2)CC1 170607821 IEDKJUKWGDVKJD-RTBURBONSA-N 432.484 1.717 0 50 IDAA O=C(N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 242273617 YEMAYIHNZSUGJE-NJDAHSKKSA-N 447.601 1.235 0 50 IDAA COc1ccc(NC(=O)CN(C)[C@@H]2CCC[C@H]2O)cc1S(=O)(=O)N1CCCCC1 252669609 IBTNRIZEGJDDLD-IAGOWNOFSA-N 425.551 1.654 0 50 IDAA CC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2ccc(O)cc2)C1 1857696934 FTSXDHHAICFWCQ-ZFGGDYGUSA-N 429.561 1.790 0 50 IDAA C=CC(=O)N1CCC(C(=O)N2CCc3cc(Br)c(S(N)(=O)=O)cc32)CC1 1875372136 XPRFTJXFBQELOG-UHFFFAOYSA-N 442.335 1.410 0 50 IDAA CCOC(=O)CNC(=O)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20234363 QLNVBFXORNFEIU-SFHVURJKSA-N 432.521 1.270 0 50 IDAA COc1ccc(C2=NO[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1 20602411 OPPIJYYREGZZEA-HXUWFJFHSA-N 429.498 1.721 0 50 IDAA Cc1nc2c(n1[C@@H]1CCN(C(=O)CN3CCN(C(=O)OC(C)(C)C)CC3=O)C1)CCCC2 225563294 CYGXPTYGBBBNOZ-QGZVFWFLSA-N 445.564 1.923 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)c3cccc(F)c3)c(Br)cc21 744201704 RBPROLVFIHRHFJ-UHFFFAOYSA-N 442.266 1.897 0 50 IDAA O=C(NC[C@@H]1CC2(CC2)CN1C(=O)[C@H]1CCc2c[nH]nc21)c1ccc2c(c1)C(=O)NCC2 1875359922 SZQFAYVNXXBJRP-ROUUACIJSA-N 433.512 1.537 0 50 IDAA C[C@H](C(=O)NC1CCC(C(=O)N2CCO[C@@H]3C[C@H](N(C)C)CC[C@@H]32)CC1)n1cccn1 1875391851 BFJDSHAGNPSMOX-MKEJHMQHSA-N 431.581 1.829 0 50 IDAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)CN2CCOC2=O)C1 12432638 CANLMOCJWGDPJB-IBGZPJMESA-N 432.565 1.750 0 50 IDAA COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@]12C(=O)Nc1ccccc12 12446736 YZQHICYAWBCXSS-XMMPIXPASA-N 444.447 1.574 0 50 IDAA CSCC(=O)N1CC(=O)N(CCCN2CCCC2=O)C[C@@H](OCc2ccccc2)C1 14536034 JBYUDXBSLSMDIW-LJQANCHMSA-N 433.574 1.618 0 50 IDAA CNC(=O)c1ccc(C)c(NC(=O)c2ccccc2S(=O)(=O)CCS(C)(=O)=O)c1 253428450 DFZYBGIFLYGJBU-UHFFFAOYSA-N 438.527 1.425 0 50 IDAA O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCC[C@H]1c1nc(O)n[nH]1 328592078 WCARTRABIFRKLR-CJNGLKHVSA-N 437.497 1.804 0 50 IDAA CC(=O)N1CCCN(C(=O)CCN2CCCC2=O)CCNC(=O)C[C@@H]1c1ccccc1 952864930 SNUVCHWZSNQTTM-HXUWFJFHSA-N 428.533 1.327 0 50 IDAA Cc1ccccc1C(=O)N1CCC(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)CC1 1704302739 SBLSQJRNBXRUOO-XZOQPEGZSA-N 430.545 1.741 0 50 IDAA CCn1nccc1C(=O)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NC2CC2)C1 1875246386 PFCPIMSSWJAGQS-LYHRCORUSA-N 429.565 1.515 0 50 IDAA CC1=C(C(=O)N2CCC[S@@](=O)(=NC(=O)c3cc(C)on3)CC2)[C@@H](C)n2ncnc2N1C 2332238703 ILESVXAAZVPFFY-YSVRNHBLSA-N 447.521 1.400 0 50 IDAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc(F)c1 1105236 AETVYRCCKYUFKR-UHFFFAOYSA-N 435.477 1.703 0 50 IDAA CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O 1530906 CYLWJCABXYDINA-JTQLQIEISA-N 439.890 1.655 0 50 IDAA world CCN1CCC[C@@H]1CN(CC1CCN(CCOC)CC1)C(=O)CCc1ccc(=O)[nH]n1 11661571 JXNFMQDNPKRAKD-OAQYLSRUSA-N 433.597 1.374 0 50 IDAA O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCN(Cc3cccc(F)c3)CC2)CCC1=O 19720663 IBCBGPVARROLFZ-FQEVSTJZSA-N 444.551 1.721 0 50 IDAA CC(=O)N[C@@H]1[C@H](Sc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245130839 VADVOLSTRCVERX-IVDHNXQLSA-N 439.486 1.435 0 50 IDAA Cn1c(=O)n(C)c2cc([C@H](CC(N)=O)c3oc(CN4CCCCC4)cc(=O)c3O)ccc21 253415140 ZTECUYUIDJBKCP-INIZCTEOSA-N 440.500 1.529 0 50 IDAA biogenic Cn1ccnc1[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCSc1nnnn1C 328590611 HPBGHQCBUJDOIV-ZDUSSCGKSA-N 436.542 1.246 0 50 IDAA COc1cccc2c1OCCCn1cc(nn1)CCC(=O)NCC[C@H]1CN(CCO1)C2=O 1704319241 TZOIDFQGJSMOSH-KRWDZBQOSA-N 443.504 1.049 0 50 IDAA O=C(c1cccc(-n2ccnn2)c1)N1C[C@H]2CCCC[C@]2(CN=c2ccc3nnnn3[nH]2)C1 1875360292 DSCZTXNRVFGKNQ-VGSWGCGISA-N 444.503 1.266 0 50 IDAA O=C1CC(C(=O)N[C@@H]2CC[C@H]3C[C@H]2CN3C(=O)c2cccc(-c3cc[nH]n3)c2)CC(=O)N1 1875389598 UVVKASLWAMDAND-OKZBNKHCSA-N 435.484 1.239 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)Nc4ccc5c(c4)COC5)c3C2=O)C(=O)N1 2325897478 XVVQRVJYEFAFBI-QGZVFWFLSA-N 448.435 1.169 0 50 IDAA NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(I)c2)cc1 1180655 RWDOVEOOMHEMGN-UHFFFAOYSA-N 430.267 1.911 0 50 IDAA NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)cc1 3137338 HKLSQMLFZXEIKL-VIFPVBQESA-N 437.733 1.402 0 50 IDAA Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C 8801931 RVQYBVXFYYDYPY-UHFFFAOYSA-N 448.545 1.337 0 50 IDAA Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](CNS(=O)(=O)Cc2ccccc2)C1 11842787 REZYCTWSTXAPQQ-SFHVURJKSA-N 440.591 1.557 0 50 IDAA CCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 12098589 LHWBNWRYPLNCIH-UZUQRXQVSA-N 433.524 1.802 0 50 IDAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2ccccc2F)CC1=O 14541594 OOSSXMDSUJQLFG-KRWDZBQOSA-N 429.448 1.654 0 50 IDAA O=C(Nc1cnn(CC(F)(F)F)c1C1CC1)C(=O)N1CC[C@@H]2CS(=O)(=O)C[C@H]2C1 1875330618 VJQHOXITKOFRGT-VXGBXAGGSA-N 434.440 1.154 0 50 IDAA CN(C)CC1(CNC(=O)CCCCCn2cc([C@@](O)(C(=O)O)C(F)(F)F)nn2)CC1 1875353852 IKXXMYLVYRHPLX-QGZVFWFLSA-N 435.447 1.131 0 50 IDAA O=C(NC1CCOCC1)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1cnccn1)C2 2100482229 JNWRDWFWNFEBIU-KKLQWCBXSA-N 429.565 1.469 0 50 IDAA CC(C)[C@@H](CCNC(=O)[C@H](N1C(=O)CCC1=O)C(C)(C)C)NC(=O)[C@H](F)[C@H]1CCOC1 2325877210 MLXPDRNHQXUHAX-SFUIVIKGSA-N 441.544 1.572 0 50 IDAA CS(=O)(=O)c1ccc(N2CCC[S@](=O)(=NC(=O)c3cnc4n3CCC4)CC2)nc1 2332238774 KTORYBGVHYRHOV-GDLZYMKVSA-N 437.547 1.146 0 50 IDAA Cc1ccccc1[C@]1(CC(=O)N(C)Cc2nonc2C)CC(=O)N(CCN(C)C)C1=O 19113205 HXXIKLKNGGFCBA-QFIPXVFZSA-N 427.505 1.293 0 50 IDAA O=C(O)[C@H]1[C@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)[C@H]2C=C[C@H]1O2 239432993 XBOKQNSWCGYWGW-UAFMIMERSA-N 442.493 1.800 0 50 IDAA CN1[C@H]2CC[C@H]1CN(C(=O)C1(S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1)CC2 253417365 NCZNTWFACMPXMN-HOTGVXAUSA-N 429.583 1.496 0 50 IDAA COC(=O)C[C@@H]1C(=O)NCCN1Cc1nc(N2CCSCC2)c2cc(C)ccc2n1 299797739 PFQKNJKYCOGAFD-QGZVFWFLSA-N 429.546 1.355 0 50 IDAA COc1cccc(-n2nc(C)c([C@@H]3COCCN3S(=O)(=O)c3cnnn3C)c2C)c1 480869369 WYJCWHUBPYONBN-KRWDZBQOSA-N 432.506 1.388 0 50 IDAA O=C(NC[C@@H](O)c1ccccc1)c1cc(S(=O)(=O)NC[C@H](O)c2ccccc2)c[nH]1 765184600 BSINYHBQEBJNOP-UXHICEINSA-N 429.498 1.490 0 50 IDAA O=C(c1ccc(O)cn1)N1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 1857678062 ASBGEVNJASMSBJ-IBGZPJMESA-N 429.448 1.837 0 50 IDAA O=C(NCCc1nc(-c2cccc(Cl)c2)no1)C(=O)NCc1nc(-c2ccco2)n[nH]1 1875257093 PFJYUSBRQSHOMR-UHFFFAOYSA-N 441.835 1.743 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)C(F)(F)c4ccccc4F)cc3C2=O)C(=O)N1 2325886767 IOBULPWACOREQM-QGZVFWFLSA-N 445.397 1.995 0 50 IDAA Cc1ccccc1[C@H](C)C(=O)N1CCC[S@](=O)(=NC(=O)CCn2ncn(C)c2=O)CC1 2332238242 IVNUBFIQSIIELG-NMEJYPJZSA-N 447.561 1.311 0 50 IDAA Cn1cc([C@@H]2C[S@](=O)CCN2Cc2nnnn2-c2ccc(C(F)(F)F)cc2)cn1 225667297 ZNMCIFBINBVLON-PEGYKEAPSA-N 425.440 1.720 0 50 IDAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OCC(=O)O 230035307 DVENRNKFWMZEEL-XJZBYQAASA-N 443.452 1.879 0 50 IDAA COc1ccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]32)c(OC)c1 248254712 RLIAYFATZPZDJF-OWSLCNJRSA-N 440.408 1.305 0 50 IDAA C[C@]1(C(=O)N[C@@H](CN=c2ccc3nnnn3[nH]2)c2ccc3ccccc3c2)CCC(=O)NC1 1875389086 AZAWPVXFXSRQSP-MBSDFSHPSA-N 444.499 1.280 0 50 IDAA COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CN2CCN(CC3CC3)CC2)c1 22851464 ZIIDNXGFRAEXTF-QFIPXVFZSA-N 433.593 1.419 0 50 IDAA COCCN1CCC(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2F)CC1 55089337 CBILPJHQKGYDFB-NRFANRHFSA-N 434.556 1.333 0 50 IDAA Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])C[C@H]3C2)n1 116823162 MPDQVXKSEUGRGO-IYBDPMFKSA-N 434.460 1.791 0 50 IDAA CN1CCN(CC(=O)OCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)CC1=O 170610696 BWZMDSINJIOOPG-JOCHJYFZSA-N 449.935 1.454 0 50 IDAA CCn1c(N)c(C(=O)CN[C@H](CO)c2ccc(Cl)cc2C(F)(F)F)c(O)nc1=O 483257774 RIPQIFQAEILYQT-LLVKDONJSA-N 434.802 1.729 0 50 IDAA COC(=O)[C@H]1C[C@H]2CN(C(=O)CN(C)Cc3ccncc3)CC(=O)N2[C@H]1c1ccccc1 1857731218 CUHYZXDSARACDB-JTAQYXEDSA-N 436.512 1.487 0 50 IDAA CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2c1NC(=O)CO2)c1ccccc1 2325823815 FTBOJPYFSXISOA-FXAWDEMLSA-N 436.468 1.824 0 50 IDAA Cn1nccc1[C@H]1CCCCN1C(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325895646 FZHRQFDYIIHRRF-RTBURBONSA-N 435.484 1.549 0 50 IDAA CO[C@@H]1C[C@@H](OC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C12CCC2 2325900582 AUJOLIJSTJMJGK-KZNAEPCWSA-N 441.484 1.631 0 50 IDAA CCOC(=O)c1ccnc(Sc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)n1 2325901146 VUYJYSCWAREEEF-AWEZNQCLSA-N 440.437 1.206 0 50 IDAA COCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O 229905174 XNAGHJADFQNGEY-OFVILXPXSA-N 448.523 1.645 0 50 IDAA C[C@@H](NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)C(=O)O 888103723 WBAHNPGYKCTDBK-LLVKDONJSA-N 441.392 1.905 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCSc2nccn2C)C1 1857687028 IIGLEHUFKZWJGJ-XQBPLPMBSA-N 435.638 1.841 0 50 IDAA O=C(CC1CCC1)N=S1(=O)CCC2(CC1)C[C@@H](NC(=O)[C@@H]1COCCO1)CCO2 2332238275 KBZNNVKPTDUYPB-FLXAUXMMSA-N 428.551 1.414 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2cccc(C)n2)c1OC 11661140 TVKQQZJHFYGBPH-IBGZPJMESA-N 426.517 1.457 0 50 IDAA COc1cc(CNCCN2CCOC2=O)ccc1OC[C@@H](O)CN1CCSCC1 11955348 AJWMJDCPGOYFJO-KRWDZBQOSA-N 425.551 1.026 0 50 IDAA CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCc1nc(C)cc(C)n1 12075625 RHVUMSBBEVBLEO-LJQANCHMSA-N 425.533 1.542 0 50 IDAA CCc1ccc(NC(=O)Cn2c(=O)c3c(C(=O)OC)cc(C4CC4)nc3n(C)c2=O)cc1 12413384 IYNPITWFPCVENP-UHFFFAOYSA-N 436.468 1.960 0 50 IDAA O=C(CCCn1nnnc1CN1CCOCC1)NC[C@H](c1ccccc1)N1CCCCC1 14971064 HEHARTOYKFJCHC-OAQYLSRUSA-N 441.580 1.629 0 50 IDAA O=C(CCCn1cncn1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 19771151 JKGPBUYUFORXRI-HXUWFJFHSA-N 440.548 1.596 0 50 IDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 239038845 FAPJLWGAGCABTC-UOVKNHIHSA-N 430.935 1.757 0 50 IDAA O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NC[C@@]1(O)[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41 787675928 ZLMPUSDJLCKQMJ-JHXVZGGGSA-N 433.508 1.005 0 50 IDAA CCCCS(=O)(=O)N1CCCC[C@@H]1C(=O)OCc1nn2c(=O)cc(C)nc2s1 1875256301 OVOOGRXBXDGQND-CYBMUJFWSA-N 428.536 1.487 0 50 IDAA O=C([C@H](c1cc(Br)cs1)N1CCOCC1)N1CCc2c(O)ncnc2C1 1875259315 YOLCTABDGXWTMA-HNNXBMFYSA-N 439.335 1.964 0 50 IDAA COc1ccc([C@H](CNC(=O)c2cc3[nH]nnc3cc2OC)N2CCOCC2)cc1OC 1875259593 YHKZTAYJSMNHNM-SFHVURJKSA-N 441.488 1.787 0 50 IDAA O=C(N=c1nc[nH]n1-c1ncccn1)C1(S(=O)(=O)c2ccc(F)cc2)CCCCC1 1875316007 QJXPYNDXTVGWKD-UHFFFAOYSA-N 430.465 1.734 0 50 IDAA O=C1C[C@@H]2CCCCN2CCCN(C(=O)c2cnc3ccccn3c2=O)CCCCN1 2100533612 AWZMEEMWOSMXBF-SFHVURJKSA-N 425.533 1.681 0 50 IDAA O=C(NC[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cnn(-c2ncc(Cl)cc2Cl)c1 2325744389 XFJLUZPQENBVLD-SECBINFHSA-N 432.289 1.064 0 50 IDAA O=C(N=c1cc2c(Br)cccn2[nH]1)NCCS(=O)(=O)NC1CCCCC1 2325852652 NUOXGYYXWZDIHV-UHFFFAOYSA-N 444.355 1.892 0 50 IDAA CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)CC1 780762 NYWCZRRUYMRTQS-UHFFFAOYSA-N 447.351 1.871 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCCCN2CCOCC2)cc1 11872934 OALSZPXYSFWXKH-JOCHJYFZSA-N 446.592 1.347 0 50 IDAA O=C1CN(C(=O)c2nn(Cc3ccccc3)c3c2CN(C(=O)c2ccccc2)CC3)CCN1 20540458 XZHXPJQCQIJPSX-UHFFFAOYSA-N 443.507 1.702 0 50 IDAA CC(C)NC(=O)c1cn(CCN2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)nn1 20914628 DMWWBXKGLQQNMO-UHFFFAOYSA-N 444.967 1.946 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1 33318511 RTMIXUIOGPHAJN-UHFFFAOYSA-N 446.577 1.056 0 50 IDAA O=C(C[C@H]1CCCCC(=O)N1)N[C@@H]1COC2(C1)CN(C(=O)c1cccc3sncc13)C2 2325823534 WDEZYOOZHMSDFB-CABCVRRESA-N 442.541 1.845 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)NCc4ccc5c(c4)CCC5)cc3C2=O)C(=O)N1 2325887167 WWRZBZOYTNPCGB-NRFANRHFSA-N 446.507 1.936 0 50 IDAA COC(=O)C[C@@H]1C(=O)NCCN1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12 20999688 YQAIECCWIVCIJU-OAHLLOKOSA-N 447.561 1.666 0 50 IDAA COc1c2c(c(S(=O)(=O)N3CCc4ccccc4C3)c3c1C(=O)N(C)CC3)OCO2 263586192 RCTNUFJFFMFBNH-UHFFFAOYSA-N 430.482 1.799 0 50 IDAA biogenic CN(C)C(=O)CN1CC2(CCN(Cc3c[nH]nc3-c3ccccc3)CC2)OCCC1=O 1704307460 GDRKUXLBLNIFDA-UHFFFAOYSA-N 425.533 1.748 0 50 IDAA O=C1CC[C@H](N2Cc3c(C(=O)NC4(C(=O)O)CCCCCC4)cccc3C2=O)C(=O)N1 2325896581 AHUQNFCWFMZKJQ-INIZCTEOSA-N 427.457 1.355 0 50 IDAA Cn1c(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)cnc1-c1ccccc1 2356159565 HECYLIBXQJJUSI-UHFFFAOYSA-N 431.562 1.966 0 50 IDAA CS(=O)(=O)CC[C@@H](C(=O)N1CCOCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2850591 QSRWMDXTJJJPLT-AWEZNQCLSA-N 449.312 1.252 0 50 IDAA NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3Cl)CN2C1=O 14742103 SNAJECKVNREDCK-CQDKDKBSSA-N 428.320 1.712 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)NCc4ccc(F)cc4)c2=O)CCCC3)no1 169779929 ZWBKPQIBABHJDI-UHFFFAOYSA-N 427.436 1.414 0 50 IDAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1 222043687 UZNMOIMHOJGXHS-SZMVWBNQSA-N 436.530 1.638 0 50 IDAA CNc1nc(C(N)=O)c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)s1 1506403087 VMCBCHLRJCTRLE-LLVKDONJSA-N 427.483 1.215 0 50 IDAA O=C(c1cc(-n2cnnn2)n[nH]1)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 2356146243 XYLJTLGTDPBUOG-QFIPXVFZSA-N 427.472 1.963 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)cc1C 11843481 UIYLLQYGVLNZTP-SFHVURJKSA-N 425.485 1.739 0 50 IDAA CC(C)N(C)Cc1nnnn1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12435677 VPYQJJDBOQADOA-UHFFFAOYSA-N 425.459 1.881 0 50 IDAA Cn1c(=O)c2c(nc(Br)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O 25761618 PBAKGNBQEFAWLC-JTQLQIEISA-N 443.685 1.290 0 50 IDAA O=C(NCc1ccc(S(=O)(=O)CCO)cc1)[C@H]1CCCN(C(=O)c2ccccc2)C1 225393226 MVNMSHMGGHQQSH-IBGZPJMESA-N 430.526 1.621 0 50 IDAA O=C(COc1cccc(F)c1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857673961 UXEARHWMAMYFEI-OAQYLSRUSA-N 433.524 1.670 0 50 IDAA C=CC(=O)N(C)c1ccc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 2325889992 NHKYUIKUFHRGHA-UHFFFAOYSA-N 446.529 1.977 0 50 IDAA CCN(CC)CCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(CCOC)C3=O)CC1 12149779 QAEFICIPNMBZSX-UHFFFAOYSA-N 444.576 1.946 0 50 IDAA O=C(c1cn(CCCNS(=O)(=O)c2ccc(F)c(F)c2)nn1)N1CCSCC1 12280820 YOIIRPBHOXMVJA-UHFFFAOYSA-N 431.490 1.114 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCOc3ccccc3C2)c1OC 12589125 ATMXLPUTWOUTKB-IBGZPJMESA-N 439.512 1.816 0 50 IDAA COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)[C@H]3CCOC3)C2)c1 14532864 QVBOMUHOFKVQFS-UGKGYDQZSA-N 439.512 1.883 0 50 IDAA O=C(NCc1cccc(F)c1)N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1 14542091 WZECEQKPTLLUHT-UFYCRDLUSA-N 440.475 1.310 0 50 IDAA CN1CCN(C(=O)NCC23CC4CC(C2)CC(CNC(=O)N2CCN(C)CC2)(C4)C3)CC1 16293173 DURBEBVIJIAIPQ-UHFFFAOYSA-N 446.640 1.487 0 50 IDAA COc1ccc(CN2C(=O)[C@@H]3[C@H]([C@@H](C)O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 229881311 BUPDNDBUWANODG-AVGVDARLSA-N 439.443 1.136 0 50 IDAA CCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 240067713 RZSSLCQNNAGTQY-JAZQRGJZSA-N 431.482 1.239 0 50 IDAA O=C(Nc1cccc(C(=O)Nc2cccc(-n3cnnc3)c2)c1)N[C@H]1CCS(=O)(=O)C1 888088908 WZMUPQMNOIUFKM-KRWDZBQOSA-N 440.485 1.828 0 50 IDAA C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@H]2O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2563086 MTKNDAQYHASLID-ZJGKOCQPSA-N 448.512 1.526 0 50 IDAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2ccncc2C)cc(OC)c1 12306819 AGWDJQMPGZGLAG-OAQYLSRUSA-N 426.517 1.756 0 50 IDAA O=C1[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(Cc5ccco5)C(=O)[C@H]43)[C@H]2C(=O)N1Cc1ccco1 136742192 WSVQHUCRCMDNNU-GBGOZXPFSA-N 432.432 1.837 0 50 IDAA CS(=O)(=O)N1CCN(CC(=O)NC2(c3cccc(C(F)(F)F)c3)CCOCC2)CC1 446498326 KVSVKDRDIZXHRM-UHFFFAOYSA-N 449.495 1.405 0 50 IDAA O=C1CCOC2(CCN(c3ncnc4ccccc34)CC2)CN1CCN1CCOCC1 1704304992 TWWHOEGROUWJSN-UHFFFAOYSA-N 425.533 1.550 0 50 IDAA Cn1c(-c2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)nc2ccccc21 1875356810 SKJNEGPDPYJBMI-LJQANCHMSA-N 441.451 1.582 0 50 IDAA CO[C@@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)CCc2nc(O)c3cnn(C)c3n2)C1 2325715485 TXLPEERKVDHHSP-PBHICJAKSA-N 448.487 1.775 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4cccc5sncc45)cc3C2=O)C(=O)N1 2325887246 ZHDFBKQICMXGRW-KRWDZBQOSA-N 434.477 1.987 0 50 IDAA CCn1cc(CNCc2ccc(OC[C@H](O)CN3CCC(C(=O)OC)CC3)cc2)cn1 12711301 KXZRRPOHOBGUHQ-OAQYLSRUSA-N 430.549 1.818 0 50 IDAA C[C@H]1CN(C(=O)c2nc3sccn3c2CN2CCN(c3cnccn3)CC2)C[C@@H](C)O1 19223150 HRGHUFZJAACHCH-IYBDPMFKSA-N 441.561 1.757 0 50 IDAA Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCN(C)CC3)c(C)o2)cc1 20241848 GZWOLVJJLQBJRX-UHFFFAOYSA-N 448.589 1.627 0 50 IDAA Cc1nc(CN2CCN(C(=O)[C@H]3CCC(=O)N(CCCN4CCCC4=O)C3)CC2)cs1 20455589 KGRMLKAFASRILQ-SFHVURJKSA-N 447.605 1.347 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cc(C)ccc4OC)c2=O)CCCC3)no1 169764032 VENMIPBPARIKFP-UHFFFAOYSA-N 439.472 1.914 0 50 IDAA COc1cc(C(=O)NCC(=O)N[C@H]2CCCN(c3cc(C)nn3C)C2)cc(OC)c1OC 225526338 NQSUJSZYWXWVIT-INIZCTEOSA-N 445.520 1.269 0 50 IDAA O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCO3)CC1 252430860 OZGVSOZZAKYRGJ-KESTWPANSA-N 443.544 1.705 0 50 IDAA COc1cc2ccc1OCCn1cc(nn1)CCC(=O)N1CCC[C@@H](CN(C)C2=O)C1 1704316717 BTIMNWHCLSGYLU-INIZCTEOSA-N 427.505 1.623 0 50 IDAA CN1CCN(c2cc(N3CCC4(CC3)OCCc3cc(C(=O)O)sc34)[nH]c(=N)n2)CC1 1857681302 IESUBKVBOWEWID-UHFFFAOYSA-N 444.561 1.469 0 50 IDAA Cc1nnc([C@@H](NC(=O)C(=O)N=c2ccn(Cc3ccccn3)[nH]2)c2ccccc2)n1C 1875261341 CYYSYASQWOCEMI-IBGZPJMESA-N 430.472 1.030 0 50 IDAA CCOCCNC(=O)c1ccc(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 1875356864 WVMUNEQULKTXGR-FQEVSTJZSA-N 435.480 1.881 0 50 IDAA CS(=O)(=O)N(CC(=O)NCc1cccnc1)c1ccc(I)cc1 1138484 XRABLRSSDYPRLD-UHFFFAOYSA-N 445.282 1.769 0 50 IDAA COc1ccc(CNCCOc2cccnc2)c(OC[C@H](O)CN2CCN(C)CC2)c1 20540322 IZUVLMWFOUVMSK-HXUWFJFHSA-N 430.549 1.246 0 50 IDAA CSCC[C@H](C(=O)NCCc1nnc2ccccn12)n1c(O)nc2ccccc2c1=O 888090383 VSAYXVCEHSRGSZ-MRXNPFEDSA-N 438.513 1.798 0 50 IDAA CN(C[C@H](O)COCc1ccccc1)c1ncc(C(=O)N2CCC[C@@H]2C(N)=O)cc1Cl 1875262440 BVOLQZUNDHDYNZ-PKOBYXMFSA-N 446.935 1.839 0 50 IDAA NC(=O)c1ccccc1CCC(=O)N[C@@H]1CC[C@H]2C[C@H]1CN2c1nc(O)c2c[nH]nc2n1 1875358893 MTGTVZIBCSXBMC-GRDNDAEWSA-N 435.488 1.264 0 50 IDAA COCCN1CCN(C(=O)c2cn(CCC(C)C)cc(C(=O)NC3CCCC3)c2=O)CC1 14962145 JYDSBPJJAIHEJQ-UHFFFAOYSA-N 446.592 1.971 0 50 IDAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CNC(=O)Cn1cnc2ccccc2c1=O 253402886 GSMNFSZBNNAADQ-FXAWDEMLSA-N 425.533 1.236 0 50 IDAA biogenic O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c([C@H]2COc3ccccc3O2)n1 888090208 JJYZPEASNOWSFB-CZUORRHYSA-N 434.412 1.397 0 50 IDAA COc1cccc(-n2nc(C)c([C@@H]3COCCN3C(=O)C3=NN4CCCN=C4N3)c2C)c1 952894612 SHBFBEQTEKHQHT-SFHVURJKSA-N 437.504 1.376 0 50 IDAA CC(C)(CN1CCOCC1)CN1CC[C@H](N2CCN(c3ccccc3F)CC2)[C@@H](O)C1 1565508366 FYZRPMZFJHEGDI-GOTSBHOMSA-N 434.600 1.741 0 50 IDAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cscn1 1857712247 UHMSMZPFEQZMIF-JKSUJKDBSA-N 428.514 1.753 0 50 IDAA O=C(CCc1cc(O)no1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940196318 BTCPGDAJDHTEKU-UHFFFAOYSA-N 429.477 1.152 0 50 IDAA O=C(Cn1[nH]c(=O)ccc1=O)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 12037400 PLFYPKSNBUKNAX-HXUWFJFHSA-N 438.459 1.428 0 50 IDAA COC(=O)[C@@H](CCSC)NC(=O)CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1 14997003 RQAPUFMTHOYJHN-QVKFZJNVSA-N 436.530 1.798 0 50 IDAA CC(=O)N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)CC12CCCCC2 765821750 KIQFGXVGOQLDMQ-QFIPXVFZSA-N 444.507 1.986 0 50 IDAA NC(=O)CCN(C(=O)CN1C(=O)c2ccc(Cl)cc2S1(=O)=O)c1ccc(F)cc1 800841164 VXMATZVXMRIQRZ-UHFFFAOYSA-N 439.852 1.532 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCCn2nc(C)nc2C)C1 1857688276 AAWXTHPNJJYFLM-FUPPJEDESA-N 432.613 1.614 0 50 IDAA CCCCS(=O)(=O)N1CCC(C(=O)NCCNC(=O)Cc2ccc(F)cc2)CC1 1875258094 TWFITXMMGNCENP-UHFFFAOYSA-N 427.542 1.443 0 50 IDAA NC(=O)c1ccc(S(=O)(=O)NC(=O)COc2cccc(Oc3ccccn3)c2)cc1 1875258350 AIFZOMGROADGJS-UHFFFAOYSA-N 427.438 1.857 0 50 IDAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2cc[nH]n2)CC(=O)N(CCc2ccccc2)C1 14752784 WPMZLFHODXFCBS-OAQYLSRUSA-N 427.549 1.550 0 50 IDAA Cc1nn(C)c(C)c1CN(C(=O)C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1)C1CC1 14962463 PSTQRLODHDELQZ-HSZRJFAPSA-N 435.572 1.886 0 50 IDAA COC(=O)[C@@H](CCSC)NCc1c(C(=O)N2CCCN(C)CC2)nc2sccn12 15067676 LLNSTCIWHPGZRK-CQSZACIVSA-N 439.607 1.558 0 50 IDAA CC(C)NC(=O)c1cn(CCN2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)nn1 55119608 KQAXYUQETDOAQW-BQYQJAHWSA-N 430.940 1.927 0 50 IDAA O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225412668 NLGHURMCHHOXBA-RYRKJORJSA-N 438.459 1.444 0 50 IDAA biogenic Nc1ccc(O)cc1C(=O)N1C[C@]23CCCC[C@]2(C1)CN(C(=O)c1nc[nH]c2ncnc1-2)C3 1875329761 IETLLJUHPWNNKH-GOTSBHOMSA-N 447.499 1.751 0 50 IDAA O=C(NC[C@H]1CC2(CC2)CN1C(=O)[C@H]1CCc2c[nH]nc21)c1ccc2c(c1)C(=O)NCC2 1875359920 SZQFAYVNXXBJRP-MSOLQXFVSA-N 433.512 1.537 0 50 IDAA Cc1n[nH]cc1CNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O 2049513363 GNDQTMVMYHUDKI-INIZCTEOSA-N 447.451 1.999 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC[C@H]3CC4(CC4)CN3)c(Br)cc21 2325826175 RRKZFMKGPKFPSH-SNVBAGLBSA-N 429.340 1.060 0 50 IDAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)N(CCO)CCO)ccc1Br 837379 QZSOAZWIGXMITP-UHFFFAOYSA-N 443.319 1.677 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCC2(N3CCOCC3)CCCC2)cc1 12387121 PRDGBWBJSGHWGW-OAQYLSRUSA-N 428.577 1.447 0 50 IDAA COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C[C@@H](O)COC[C@H]2CCCO2)CC1 242324394 ZAZLUWBMUHIDEM-AQNXPRMDSA-N 426.941 1.728 0 50 IDAA CCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N(CC)[C@H]2C)C1=O 245325639 GSJPVWMHGHBZSS-RCDICMHDSA-N 425.489 1.720 0 50 IDAA Cn1c(O)ncc(C(=O)N2CC[C@@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)c1=O 952893919 ORGUZWUMCIERBI-GOSISDBHSA-N 435.362 1.882 0 50 IDAA COC(=O)c1cc(NC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nn1C 1476985277 SENZEKBHTMDMTI-UHFFFAOYSA-N 429.433 1.818 0 50 IDAA COc1ccc(Cl)cc1[C@H](C(=O)O)N1CCCN(S(=O)(=O)N2CCCC2)CC1 1506413630 RZYPSFHCZJBKSS-QGZVFWFLSA-N 431.942 1.823 0 50 IDAA O=C(CCc1ccncc1)N1C[C@@H]2[C@H](CNS(=O)(=O)c3ccccc3)[C@H]3CC[C@]2(C1)O3 1704299960 PDPUQOBTJVIDLD-ZZLPTCMGSA-N 441.553 1.999 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCC(C5CCNCC5)CC4)ccc3C2=O)C(=O)N1 2325895721 HPQADEYGWZGPDH-FQEVSTJZSA-N 438.528 1.299 0 50 IDAA O=C(O)CC[C@H](NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)C(=O)O 2989678 XKJQNQDSTLBSBS-BMANGOCTSA-N 440.408 1.620 0 50 IDAA O=C(CCn1cnnn1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 15062454 RKAUYDMEYHBOAB-GOSISDBHSA-N 437.470 1.895 0 50 IDAA O=S(=O)(N1CCOCC1)N1CCn2c(Cc3cccc(Br)c3)nnc2C1 241124110 JFRNFEXVXDWDIK-UHFFFAOYSA-N 442.339 1.024 0 50 IDAA COc1ccc(-c2nnc(SCC(=O)NOCC(N)=O)n2-c2ccc(C)cc2)cc1 772940060 UOSHTQUGUHORJN-UHFFFAOYSA-N 427.486 1.877 0 50 IDAA O=C(Nc1ccccc1C(=O)Nc1cccc(-n2cnnc2)c1)N[C@@H]1CCS(=O)(=O)C1 888088527 DQYUCUFYAHQWCL-OAHLLOKOSA-N 440.485 1.828 0 50 IDAA CCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@H](C(=O)NCCn3nccc3C)C[C@@H]2C1 1857706762 PZJWRZXDNYOXKW-SYYKKAFVSA-N 425.533 1.610 0 50 IDAA Cc1cn2nc(C(=O)NC[C@@H]3[C@H](C4CC4)CCN3c3ncnc4cnccc34)cc2c(=O)[nH]1 1875359730 OCXBHJAHUOEPOB-MGPUTAFESA-N 444.499 1.704 0 50 IDAA O=C(CN1C(=O)CCC1=O)N=[S@]1(=O)CCCN(C(=O)c2cnc3ccsc3c2)CC1 2332238587 DUSGDLVPJMQWOV-PMERELPUSA-N 448.526 1.286 0 50 IDAA COC(=O)C1=C(C(=O)OC)N2c3ccc(C)cc3C=C[C@@]2(C)C(C(=O)OC)=C1C(=O)OC 19865167 BCRRAGSAYSEFFS-QHCPKHFHSA-N 441.436 1.843 0 50 IDAA Cc1nc2c(n1[C@H]1CCN(C(=O)CN3CCN(C(=O)OC(C)(C)C)CC3=O)C1)CCCC2 225563265 CYGXPTYGBBBNOZ-KRWDZBQOSA-N 445.564 1.923 0 50 IDAA COCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 778587662 XWOMXRCJILTOJV-QZTJIDSGSA-N 441.550 1.248 0 50 IDAA Cn1c(O)ncc(C(=O)N2CC[C@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)c1=O 952893920 ORGUZWUMCIERBI-SFHVURJKSA-N 435.362 1.882 0 50 IDAA COc1ccc(OC)c(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)c1 952988470 OAGOEGHDOQTRCM-UHFFFAOYSA-N 447.579 1.131 0 50 IDAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cc(C)nc(O)c1)C2 1857687755 CTMURNIRVWTVFG-SELNLUPBSA-N 431.533 1.992 0 50 IDAA O=C1N[C@@H]2COC[C@H]1CN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 1875249789 BCAAUIDQMCUNJL-KCJUWKMLSA-N 432.342 1.860 0 50 IDAA CC(=O)Nc1ccc(-c2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cc1 1875355745 OVZRGIFIJZAPDU-HXUWFJFHSA-N 444.451 1.654 0 50 IDAA O=C(Nc1cccc(NC(=O)c2cn([C@@H]3CCOC3)nn2)c1)c1cn([C@@H]2CCOC2)nn1 2325743458 AGZOIRQQFNWOEP-HZPDHXFCSA-N 438.448 1.297 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)[C@@]4(c5ccccc5)CCCO4)cc3C2=O)C(=O)N1 2325886942 OVOLFFVFZPSYRE-NLFFAJNJSA-N 447.491 1.770 0 50 IDAA Cn1cc(CN2CCN3C(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 14537689 GBLYEVPULVYMEF-FGZHOGPDSA-N 445.523 1.547 0 50 IDAA CCOc1ccc(S(=O)(=O)N2CCN(CN3C(=O)c4ccccc4C3=O)CC2)cc1 20045318 FKHVLZXWAKLRHD-UHFFFAOYSA-N 429.498 1.645 0 50 IDAA Cc1nn2cc(CNCc3c(C(=O)N4CCOCC4)nc4c(C)cccn34)nc2s1 20541085 RPJOJZCMZRMOJB-UHFFFAOYSA-N 425.518 1.818 0 50 IDAA COCC(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2356136908 AWUYPHALKXQKPQ-RGZWJVDOSA-N 440.544 1.098 0 50 IDAA CN1CCc2cc(CNC(=O)C[C@H]3C(=O)NCCN3Cc3ccc(F)c(F)c3)ccc21 11937684 XBNKVBZONJPZAL-NRFANRHFSA-N 428.483 1.964 0 50 IDAA O=CN1CCCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)CC1 12386917 SBVLIWNRFOUVQJ-QHCPKHFHSA-N 434.540 1.735 0 50 IDAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCN2CCOCC2)cc1 19809679 QDBSMIQJRGEAFP-SFHVURJKSA-N 434.562 1.564 0 50 IDAA COc1ccc([C@H]2Cn3nnc(CN4CCN(C(=O)c5ccccn5)CC4)c3CO2)cc1 263616808 KRFLZLIEPGRBTM-JOCHJYFZSA-N 434.500 1.911 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@@H](CCSC)n2c(O)nc3ccccc3c2=O)CC1 888088765 QJYOBNHLNFZODD-MRXNPFEDSA-N 434.518 1.697 0 50 IDAA CCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1ccc3c(c1)OCO3)C2 12246777 WPZRNEDNRJSTJM-UHFFFAOYSA-N 431.514 1.685 0 50 IDAA COc1cccc(CN2CCc3c(c(C(=O)NCCCN4CCOCC4)nn3C)C2)c1 14743435 FEQFGCPSNUXRGQ-UHFFFAOYSA-N 427.549 1.439 0 50 IDAA COCCN1C(=O)C[C@](CC(=O)N2CCN(C)C[C@@H]2C(C)C)(c2ccccc2OC)C1=O 20453153 UMDSYRMLSIBJHC-NTKDMRAZSA-N 445.560 1.527 0 50 IDAA CN1CCN(CCCNC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)[C@@H](c2ccccc2)C1 248080467 PJSFWMUDPZRYJK-ZWKOTPCHSA-N 426.483 1.892 0 50 IDAA Cc1nc(CC(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cs1 1857718760 RURWWNZKHYCOMB-UHFFFAOYSA-N 429.546 1.833 0 50 IDAA COCc1cc(CNC(=O)[C@@H]2CC(=O)N(c3nnc(Cc4ccccc4)s3)C2)[nH]n1 1875246692 JXHXEAOEKWZPMW-CQSZACIVSA-N 426.502 1.668 0 50 IDAA Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)NC(=O)C3CCN(C)CC3)nc2)cc1 1875326330 GOCKWIVPZVBXPG-UHFFFAOYSA-N 430.530 1.467 0 50 IDAA O=C(O)COc1cc(-c2cc3ccc(C(=O)O)cc3[nH]2)ccc1N(CC(=O)O)CC(=O)O 4517673 PDDJAJCJQXFQCW-UHFFFAOYSA-N 442.380 1.972 0 50 IDAA O=C(C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1)NCc1cnn(Cc2ccccc2)c1 11817895 KAIXDRKBWAIPRY-DEOSSOPVSA-N 443.551 1.906 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CNCCc3cnccn3)cc2)CC1 11874856 JVBLRJGSULENSR-OAQYLSRUSA-N 428.533 1.434 0 50 IDAA COCCN1C(=O)C[C@](CC(=O)N(C)CCc2cnn(C)c2)(c2ccccc2Cl)C1=O 11882164 NJZSMIHJRMLRHY-JOCHJYFZSA-N 446.935 1.808 0 50 IDAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2 14996789 PRZDBCQMKDBPSF-LAUBAEHRSA-N 441.532 1.915 0 50 IDAA COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 19999731 VJBHNMXQCIZCIW-LJQANCHMSA-N 448.541 1.644 0 50 IDAA COc1ccc(CN(C)Cc2cn(C)nc2C)c(OC[C@@H](O)CN2CCN(C)CC2)c1 22920078 XBOYYIBGFQHNIZ-NRFANRHFSA-N 431.581 1.356 0 50 IDAA CCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1 67604745 FMLWDICGKPBWBI-UHFFFAOYSA-N 428.518 1.880 0 50 IDAA O=C(c1cncc(C(=O)N2CCc3ccnc(O)c3C2)c1)N1CCc2ccnc(O)c2C1 487619325 MASXNGRSPMCQLY-UHFFFAOYSA-N 431.452 1.680 0 50 IDAA Cc1nc(CN2CCC3(CCc4c(N5CC[C@H](N(C)C)C5)nc(N(C)C)nc43)CC2)no1 1857704624 ZWYOMJUILRBZIL-KRWDZBQOSA-N 440.596 1.854 0 50 IDAA CN(Cc1cccc(CNC(=O)[C@H]2CCCc3ncnn32)c1)C(=O)[C@@H]1CCCC[C@H]1O 1875332994 UJCLMDAGHVLDFN-VAMGGRTRSA-N 425.533 1.981 0 50 IDAA COC(=O)c1cc(N2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)nc(=N)[nH]1 2325875876 DOKVSHNITWFLSX-UHFFFAOYSA-N 442.501 1.043 0 50 IDAA CCN(CCn1cccn1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 11843724 DKZMFVGIQZTLFC-GOSISDBHSA-N 429.521 1.140 0 50 IDAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)Cc2csc(C)n2)CC1=O 14732162 UGLNXGUKLLXZII-GOSISDBHSA-N 446.529 1.208 0 50 IDAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCOCC2)cc1 19810512 PNYSOBLRVXGMBX-UHFFFAOYSA-N 445.541 1.792 0 50 IDAA CC(C)(C)OC(=O)N1CCOc2ccc(NC(=O)Cn3ncn4nccc4c3=O)cc2C1 242302192 YQHPZHVJVNJQGT-UHFFFAOYSA-N 440.460 1.659 0 50 IDAA CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O 252694630 NPQAQXMWDAMBJC-VNQPRFMTSA-N 437.518 1.225 0 50 IDAA biogenic COC(=O)C[C@@H](c1c(O)ncc(C(=O)OC)c1O)c1cc2ccc(OC)cc2n(C)c1=O 253623856 RENMZYQKRWKRLP-CYBMUJFWSA-N 442.424 1.835 0 50 IDAA biogenic COc1ccc2cc1OCCCCN(C(=O)CO)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704321772 ZDCOEGGGDOTPMX-CEXWTWQISA-N 431.533 1.330 0 50 IDAA O=C([C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1)N1CC[C@H](N2CCOC2=O)C1 1875327023 VYNITOFYOBUXHS-HKUYNNGSSA-N 429.498 1.759 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(-n4cc(-c5cnc6ccccc6n5)nn4)cc3C2=O)C(=O)N1 1875356743 WFXKAWNJQCDVTO-FQEVSTJZSA-N 439.435 1.639 0 50 IDAA C[C@]1(CNC(=O)c2cc3n(n2)CCNC3=O)CCCN(C(=O)c2ccc3cnccc3c2)C1 1875359259 ZKVWDUBLKDIQAN-XMMPIXPASA-N 446.511 1.847 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)NCCc4ccc(F)cc4F)cc3C2=O)C(=O)N1 2325887091 UJUGJCAQIGKICU-GOSISDBHSA-N 427.407 1.698 0 50 IDAA CC[C@@H]1C(=O)NCCN1C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(CC)C1=O 14880433 GRHKRDKPXKQWLS-QRWLVFNGSA-N 439.434 1.849 0 50 IDAA O=C(C[C@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)NCCCN1CCOCC1 252537994 MNFRSXDANMORJN-LJQANCHMSA-N 427.505 1.064 0 50 IDAA COCC1(CNC(=O)[C@]2(C)CCC(=O)NC2)CCN(C(=O)[C@@H]2CCC(=O)[C@@H](C)C2)CC1 1857532510 WLSFJUCVXSTUSN-GSHUGGBRSA-N 435.565 1.279 0 50 IDAA CO[C@H](C)C(=O)Nc1cccc(NC(=O)C(=O)N2CCO[C@H](c3n[nH]c(C(C)C)n3)C2)c1 1875256497 XQGKJYZZIKFEHW-CJNGLKHVSA-N 444.492 1.440 0 50 IDAA CCN(Cc1cccc2c1OCO2)C(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325896222 UHMPYAWYQGPZKA-GOSISDBHSA-N 449.463 1.839 0 50 IDAA NC(=O)C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1 1185422 VEQUOKTYKCTRCI-AWEZNQCLSA-N 447.314 1.972 0 50 IDAA Cc1cccc(OC[C@@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 170624417 QLUOCOAVABRVFQ-SJORKVTESA-N 441.532 1.418 0 50 IDAA O=C(Cn1ccc(=O)c2ccccc21)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 670448009 ZSABSQOYYRRISY-MMTWIKPJSA-N 428.536 1.685 0 50 IDAA CNS(=O)(=O)Cc1ccc(CNC(=O)N[C@H]2COc3c(F)cc(F)cc3C2)cc1 811996491 LNLSSEOYOTZGKB-MRXNPFEDSA-N 425.457 1.817 0 50 IDAA COc1c(F)cc2[nH]c(=NC[C@H]3C[C@@H](O)CN3c3cc(N(C)C)ncn3)sc2c1F 1875334152 BFVASWZWHVPLHR-GHMZBOCLSA-N 436.488 1.913 0 50 IDAA Cc1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O 601958 RCOBWVAGWYRNHZ-UHFFFAOYSA-N 426.439 1.998 0 50 IDAA in-vivo Cc1n[nH]c(CC(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCc3ccccn3)C2)n1 14532854 VCGJWKFFGKRMGX-FQEVSTJZSA-N 434.500 1.507 0 50 IDAA COc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)c(OC)c1OC 245295369 DJUHLCLAQVXCJB-YVSFHVDLSA-N 444.415 1.755 0 50 IDAA C[C@]1(n2nc(CS(C)(=O)=O)nc2-c2ccc(OCCF)cc2)CCS(=O)(=O)C1 1875340490 DNINRPYZZOPICI-KRWDZBQOSA-N 431.511 1.372 0 50 IDAA COC(=O)[C@@H](NC(=O)[C@H]1CCCN1c1nc(C)c2ccc(S(C)(=O)=O)cc2n1)C(C)C 11881837 JJCCDMRYYJLOGX-MSOLQXFVSA-N 448.545 1.624 0 50 IDAA COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccccc3)CC2)cc1OC 16227205 PGOHASXQNGPQOK-UHFFFAOYSA-N 440.500 1.217 0 50 IDAA COc1ccccc1CNCc1ccc(OC)c(OC[C@H](O)CN2CCN(C)CC2)c1 20542390 APDFSICFZBVOHK-OAQYLSRUSA-N 429.561 1.981 0 50 IDAA CC(C)(C)OC(=O)N1C[C@@H]2CN(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)C[C@@H]2C1 225471912 UIIDMSBNLQCCTP-OKILXGFUSA-N 432.477 1.862 0 50 IDAA CC(=O)OC[C@@H]1O[C@H](N2CCc3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239403330 RTRYJIOTUZUULJ-PPGORRQASA-N 449.456 1.132 0 50 IDAA CN(CC(=O)OC(C)(C)C)[C@@H]1CN(C(=O)/C=C/c2ccc(Br)o2)C[C@H]1O 253432202 JDQIYHAERPHWNM-RTIZMKJZSA-N 429.311 1.901 0 50 IDAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cn2ccccc2n1 299785122 QJTWSJYYOYSZJN-IBGZPJMESA-N 425.533 1.414 0 50 IDAA O=S(=O)(c1cccc(S(=O)(=O)N2CCC(CCO)(CCO)CC2)c1)N1CCCC1 1309763267 YCWJIGVMZIRJMR-UHFFFAOYSA-N 446.591 1.007 0 50 IDAA NC(=O)c1nn(CC(=O)Nc2cccn(Cc3ccccc3)c2=O)c(=O)c2ccccc12 1875265230 XNPUEOQELCFWLB-UHFFFAOYSA-N 429.436 1.344 0 50 IDAA CC(C)(NC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1 2325895551 CVRHOHIPUOBZHL-SFHVURJKSA-N 448.479 1.595 0 50 IDAA N[C@@]1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C1 2325897298 UCGNGABFZWKFMC-DVECYGJZSA-N 432.480 1.148 0 50 IDAA O=C(CN1C(=O)CCC1=O)N[C@@]12CCC[C@@H]1N(C(=O)c1cc3c([nH]1)CCCC3=O)CCC2 2332239569 OEKCTMLYYOMDHB-FDDCHVKYSA-N 440.500 1.326 0 50 IDAA CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8647943 JCKOUAWEMPKIAT-OBKDMQGPSA-N 440.470 1.862 0 50 IDAA in-vitro COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)N(CC=C(C)C)C2)c1C(=O)OC 11976090 ZGXHCPWYYDKNQK-HOCLYGCPSA-N 445.476 1.342 0 50 IDAA CC(=O)OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14859232 XDMACMMTPGFUCZ-MJCUULBUSA-N 438.429 1.286 0 50 IDAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1)NCCc1nc(-c2ccccc2)no1 14974391 YWOWYJRESBULPX-LJQANCHMSA-N 437.475 1.925 0 50 IDAA O=C(CN1CCN(c2ncc(Cn3cc(Br)cn3)s2)CC1)NC1CC1 170601973 QNPCXZUVTGYGHX-UHFFFAOYSA-N 425.356 1.551 0 50 IDAA CN1CCN(c2cc(NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)ncn2)CC1=O 302558530 KPWJONJYNJDSAB-SFHVURJKSA-N 430.940 1.894 0 50 IDAA Cc1cc(C(=O)NC[C@@H](C)S(=O)(=O)NC(=O)[C@@H](F)C2CCC2)nn1CC(F)(F)F 1875342622 ZYTAABUTXNTXRM-MFKMUULPSA-N 442.435 1.456 0 50 IDAA COC1(C(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)CCC(F)(F)CC1 2325887228 YTPALJVRYGRGFN-INIZCTEOSA-N 449.454 1.658 0 50 IDAA Cn1c(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc(=O)n(C)c1=O 2356143935 CWYRMNWCUUYEJF-XMMPIXPASA-N 431.496 1.661 0 50 IDAA CC[C@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 637229 OFJXVAYQYXWDET-KBPBESRZSA-N 431.493 1.093 0 50 IDAA CN(CCCN1CCOCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 12433987 GDXUNBQMEHKJCN-HXUWFJFHSA-N 440.610 1.400 0 50 IDAA COc1cc(CNCCCn2nc(C)cc2C)ccc1OC[C@@H](O)CN1CCOCC1 12748653 UZNBZBFTDOKQGL-NRFANRHFSA-N 432.565 1.760 0 50 IDAA Cn1cc([C@@H]2C[S@@](=O)CCN2Cc2nnnn2-c2ccc(C(F)(F)F)cc2)cn1 225667324 ZNMCIFBINBVLON-WNNBVUDTSA-N 425.440 1.720 0 50 IDAA COCCn1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)cc2c1=O 334162244 QQWYODDHSCFEAZ-ZIFCJYIRSA-N 445.545 1.707 0 50 IDAA COC(=O)N1CCC([C@@H](C)NCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)CC1 776809542 FFQHDPCSYGEXRH-ZIAGYGMSSA-N 438.550 1.068 0 50 IDAA O=C(Nc1cccc(C(=O)Nc2cccc(-n3cnnc3)c2)c1)N[C@@H]1CCS(=O)(=O)C1 888088909 WZMUPQMNOIUFKM-QGZVFWFLSA-N 440.485 1.828 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952891579 AHSNBLQCPINWTO-HNNXBMFYSA-N 446.386 1.899 0 50 IDAA CCC(=O)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2nccn2C)C1 1857729384 YOGLPWFOSXKHED-DNVFCKCGSA-N 431.581 1.208 0 50 IDAA CCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)cn1 1875259546 OWPAGTNIDUCKCU-FUMNGEBKSA-N 442.541 1.046 0 50 IDAA COCc1noc([C@@H]2C[C@@H]2C(=O)N[C@@H](C)C[C@H](C)NC(=O)[C@@]23CC[C@@H](OC)[C@@H]2CC3)n1 2325838850 AQCFQCJINXNFBA-VZGUDQDKSA-N 434.537 1.924 0 50 IDAA Cn1cc([C@H]2CCCCN2C(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cn1 2325897974 OJOJXHHTFUKBKR-MSOLQXFVSA-N 449.467 1.189 0 50 IDAA Cc1ccc(C(=O)N2CC3(CCOCC3)C[C@@H]2CNC(=O)c2cnnc(O)c2)c(N)c1 2332239518 BNXYJLANVLCCPB-MRXNPFEDSA-N 425.489 1.514 0 50 IDAA CCS(=O)(=O)c1ncc(CN2CCCC[C@@H]2CCN2CCOCC2)n1CCOC 12446877 NJWSNDJWNFDAQP-GOSISDBHSA-N 428.599 1.400 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2cccc(CN(C)Cc3ccncn3)c2)CC1 12835096 OGXFNXDRDXMEIV-OAQYLSRUSA-N 428.533 1.733 0 50 IDAA Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@@H](O)CN1CCOCC1 18825337 CTNPALGJUAXMMC-VHWUNXFSSA-N 442.491 1.686 0 50 IDAA CSCC[C@@H](NC(=O)C[C@@H]1N=C(O)N(Cc2ccco2)C1=O)c1nnc2ccccn12 252536760 JNJKYJIXLRKEKO-CABCVRRESA-N 442.501 1.948 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1 952891745 BVLVEEFWGJJTRZ-HNNXBMFYSA-N 446.386 1.899 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2NC(=O)CN(C)C)cc1 952968756 NOLQWGANANQIAA-NRFANRHFSA-N 437.544 1.824 0 50 IDAA CC(C)(C)c1nc(O)c2c(n1)C1(CC2)CCN(C(=O)CN2CCC(C(N)=O)CC2)CC1 1857739365 OZZFMSUFRSSMAJ-UHFFFAOYSA-N 429.565 1.483 0 50 IDAA COc1cc(COC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)ccc1S(C)(=O)=O 1875257677 WZJBCFQQMVGPEW-UHFFFAOYSA-N 446.481 1.907 0 50 IDAA O=C(CN1C(=O)CCC1=O)N[C@H]1CCCCCN(C(=O)c2nc3ccccc3s2)C1 1875322404 RKRKQEZYONQPHL-AWEZNQCLSA-N 428.514 1.946 0 50 IDAA CC(C)C1CC(CNC(=O)COc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)C1 1875346770 BFOLKYFSNRAPJK-XUJLQICISA-N 441.484 1.265 0 50 IDAA O=C1CC[C@@H](N2Cc3c(OCC(=O)Nc4ccc5c(c4)CNC5)cccc3C2=O)C(=O)N1 2325896953 LADONXYIARRPAV-GOSISDBHSA-N 434.452 1.068 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CC[C@H](c5ncccn5)C4)ccc3C2=O)C(=O)N1 2325901627 OKXHLQVNBACMFC-GUYCJALGSA-N 434.456 1.259 0 50 IDAA CCn1ccc(C(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)c2ocnc2C)CCO3)n1 2332238178 CZFWXOOKEFRGRC-VJLCRNFSSA-N 449.533 1.949 0 50 IDAA COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CCNS(C)(=O)=O)CC1 598219 SSPCCAYAIDNNJX-UHFFFAOYSA-N 427.498 1.734 0 50 IDAA biogenic,in-vitro Cn1c(=O)c2c(nc(NC[C@H]3CCCO3)n2Cc2cccc(Br)c2)n(C)c1=O 641018 OFCXDXRRFOYHER-CQSZACIVSA-N 448.321 1.835 0 50 IDAA CCCCn1c(CN2CCC[C@H](C(=O)N3CCOCC3)C2)cnc1S(=O)(=O)CC 11820310 KKWMLYIVHAYISD-KRWDZBQOSA-N 426.583 1.548 0 50 IDAA CCS(=O)(=O)c1ncc(CN2CCN(c3cnccn3)CC2)n1Cc1ccccc1 19789332 QCXQCJFQAWKQCF-UHFFFAOYSA-N 426.546 1.837 0 50 IDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 170601396 BRSBZBBAOYKOBR-MLGOLLRUSA-N 443.504 1.795 0 50 IDAA O=C(N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2c2ccccc2)C1)C1CCN(c2ccc3nnnn3n2)CC1 464522409 PZVHIHPNPTXPAM-GUDVDZBRSA-N 446.515 1.009 0 50 IDAA CC(C)[C@H](C(=O)O)N1CC[C@H](NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3F)C2)C1=O 478969171 ZORPQTCKTZPRHY-JCGIZDLHSA-N 448.495 1.896 0 50 IDAA COc1cc(OC)cc([C@@H](O)CNC(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)c1 735681926 GIFGDLCIALQBCW-IBGZPJMESA-N 437.518 1.632 0 50 IDAA O=C1NCCCN(C(=O)c2cc[nH]c2)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1940195716 HMUUTXBNWILIMS-DMJCMNNJSA-N 447.539 1.703 0 50 IDAA Cn1c(=O)c2c(nc3n(-c4ccc(CC(=O)O)cc4)c(-c4ccccc4)cn23)n(C)c1=O 8846490 DZDIRKZAEDVNJL-UHFFFAOYSA-N 429.436 1.970 0 50 IDAA CCCCOc1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 13154618 MZENLCXQLTWMKN-HXUWFJFHSA-N 445.541 1.977 0 50 IDAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)Cc2ccsc2)CC1=O 14740770 QNZGENNZTKJLJJ-GOSISDBHSA-N 431.514 1.505 0 50 IDAA COc1cccc(C(=O)N[C@@H]2CC(=O)N(C3CN(C(=O)C4SCCCS4)C3)C2)c1 1875348175 ZOWHVKPYVGXXNH-CQSZACIVSA-N 435.571 1.433 0 50 IDAA O=C(NCCNC(=O)c1n[nH]c2ccccc12)Nc1cccc(Cn2cccnc2=O)c1 2325702018 YYXLTOPXUMEHHA-UHFFFAOYSA-N 431.456 1.719 0 50 IDAA CCN1C[C@H](C(=O)N2CCCC[C@@H]3[C@H](NC(=O)c4cccc(C(N)=O)c4)[C@H]32)CCC1=O 2325864117 HDHPEGUILICVJL-JYBIWHBTSA-N 426.517 1.153 0 50 IDAA CCN(CC)C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1C 1134472 MRZNILUFAHSTGU-UHFFFAOYSA-N 429.546 1.751 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(C3CCCCC3)C(=O)C2)cc1 11775901 BTBLYRWAISNBPZ-NRFANRHFSA-N 426.561 1.689 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2ccc4c(c2)OCO4)CC3)CC1 11814150 XOGKQGFMIODUQC-KRWDZBQOSA-N 443.500 1.958 0 50 IDAA Cn1cc(CNC(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)cn1 12754123 ZNMCJKULQGSZEN-UHFFFAOYSA-N 426.926 1.806 0 50 IDAA O=C(NCCc1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2)c1ccoc1 19883991 STLJYGYJYGNWBP-UHFFFAOYSA-N 425.489 1.273 0 50 IDAA Cc1nnc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(C(F)(F)F)c2)o1 55120148 AOZIIENVZOXJSS-OAHLLOKOSA-N 425.411 1.746 0 50 IDAA Cc1cccc(-c2cccc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)c2)c1 952970150 QBZJZYAAJVRGNL-UHFFFAOYSA-N 429.542 1.997 0 50 IDAA O=C1[C@H]2[C@@H](C(=O)N3CCC(C4CCNCC4)CC3)[C@H]3C=C[C@]2(CN1Cc1ccccn1)O3 1857673477 UAUKODWGPMLJCJ-WTEVXDJOSA-N 436.556 1.602 0 50 IDAA COC(=O)CN1CCC(NC(=O)[C@@H]2CC(=O)N(c3nc4ccc(C)cc4s3)C2)CC1 1857732554 VWDJHBDOXRIEES-CQSZACIVSA-N 430.530 1.711 0 50 IDAA COc1ccc2cc1OCCCNCC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2 2100533169 CYNKLHRQIRKXJY-OAQYLSRUSA-N 443.548 1.578 0 50 IDAA CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 68197809 MCIACXAZCBVDEE-CUUWFGFTSA-N 436.888 1.357 0 50 IDAA world CN(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)nc1 170619868 YGSZUKFWVIBHRE-HNNXBMFYSA-N 434.493 1.962 0 50 IDAA C[C@@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 252694905 RSCLXFAWZIXTNW-TUVASFSCSA-N 443.566 1.808 0 50 IDAA biogenic Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@H]4CNC[C@@]4(CCc4ccccc4)C3)ccc21 1772707991 AKWKUSOYEHOAJB-VGSWGCGISA-N 427.526 1.974 0 50 IDAA Cn1c(N)c(-c2csc(-c3ccc(OC[C@H]4C[N@@]4CC4CC4)cc3)n2)c(=O)n(C)c1=O 1875384294 DKAXDEYRNCKNLX-YVORESIASA-N 439.541 1.930 0 50 IDAA COc1cccc2c1O[C@H](C(=O)N1CCCN(C(=O)c3nnn(C)c3C(F)F)CC1)C2 2325828116 ZGUUOOVUWFDRIC-AWEZNQCLSA-N 435.431 1.440 0 50 IDAA O=C1CC[C@@H](N2Cc3c(OCC(=O)NC4CCC(F)(F)CC4)cccc3C2=O)C(=O)N1 2325896936 KRQUCLSMJIYFHO-OAHLLOKOSA-N 435.427 1.521 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3ccc(NC(=O)COc4ccc(Cl)nc4)cc3C2=O)C(=O)N1 2325899964 GKHQDSSMZOXYND-CQSZACIVSA-N 442.815 1.154 0 50 IDAA CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(I)cc1 1140525 XUIMANJLTUOTLX-UHFFFAOYSA-N 434.255 1.967 0 50 IDAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(OC)c(Cl)c1)c(=O)n2C 12445479 PHMOPSQRCQMDTH-UHFFFAOYSA-N 446.847 1.491 0 50 IDAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1 15065237 WIVXCANWOAXUSS-HSZRJFAPSA-N 443.500 1.339 0 50 IDAA COc1cccc([C@@]2(CC(=O)N3CCN(CCO)CC3)CC(=O)N(C3CCCC3)C2=O)c1 20452688 HKMMGGIYLHDIBP-XMMPIXPASA-N 443.544 1.161 0 50 IDAA COCCNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(OC)cc2)C3)CC1 169758898 RXAGHRQLFLMCAX-FQEVSTJZSA-N 442.516 1.778 0 50 IDAA O=c1ccc2ncc(=O)n3c2n1C[C@@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1 223227887 PZFAZQUREQIODZ-IBGZPJMESA-N 448.527 1.087 0 50 IDAA Cn1cc(C(=O)COC(=O)CSc2n[nH]c(=NC3CCCCC3)s2)cc1C(N)=O 1875258430 GPCOPSBUIFIWKZ-UHFFFAOYSA-N 437.547 1.660 0 50 IDAA O=C1C[C@H]2CCCCN2CCCCN(C(=O)c2ccc(Cn3cnnn3)cc2)CCCN1 2100532975 QDVTUJCVCFYBKT-OAQYLSRUSA-N 439.564 1.708 0 50 IDAA Cn1cc([C@H]2C[C@@H](C(=O)O)CN(C(=O)Nc3cccc(N4C(=O)CNC4=O)c3)C2)cn1 2325869719 YRJIHJFSMQSHPJ-QWHCGFSZSA-N 426.433 1.199 0 50 IDAA O=C(O)CC[C@@H](NC(=O)[C@@H](Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1)C(=O)O 2990728 NQZGEXXWEDHYJR-HZPDHXFCSA-N 442.424 1.191 0 50 IDAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN([C@@H](C)CCn1cccn1)CC2 14986921 BOTDTDJRPICBFD-KRWDZBQOSA-N 439.516 1.913 0 50 IDAA COCCNC(=O)NC1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1 263617031 LTDVHHZFROIBAQ-HXUWFJFHSA-N 432.500 1.599 0 50 IDAA CCc1nsc(N2CCCN(C[C@@H](O)Cn3c(-c4ccccc4)noc3=O)CC2)n1 441683843 FPWQWIQLRMQALM-MRXNPFEDSA-N 430.534 1.490 0 50 IDAA CSCC[C@H](NC(N)=O)C(=O)N1CC(NC(=O)c2cc(C)on2)(c2ccccc2)C1 1875348116 XTRVITQORSBOKC-HNNXBMFYSA-N 431.518 1.241 0 50 IDAA C[C@@]1(c2cccc(C(=O)N3CCC[C@H]3Cc3cn(-c4cccnc4)nn3)c2)NC(=O)NC1=O 1875360822 MEAXVGPRAUFZJK-MBSDFSHPSA-N 445.483 1.564 0 50 IDAA COc1cc(F)cc(CNC(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)c1 2325895816 KOHVCWOVDUICDQ-SFHVURJKSA-N 425.416 1.525 0 50 IDAA COc1cc(OC)cc(C(=O)NN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(N)=O)c1 1069040 VQUFNKGACGKXPI-INIZCTEOSA-N 430.392 1.201 0 50 IDAA Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 1119280 MFZZRTZNYGQGRK-UHFFFAOYSA-N 425.532 1.796 0 50 IDAA Cn1cc(I)c(C(=O)NCCCn2cc(Br)cn2)n1 2774951 IXUAYPWRCFQIIV-UHFFFAOYSA-N 438.067 1.804 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(OC)cc1 2777078 PCMOOVFYSGKIJU-DMVFFGLYSA-N 438.509 1.459 0 50 IDAA Cn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1 2996601 QCVQBGPRQAMTOT-UHFFFAOYSA-N 435.560 1.921 0 50 IDAA CCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 6149644 CDXOYDBUOZLHMX-OAHLLOKOSA-N 445.520 1.864 0 50 IDAA NS(=O)(=O)c1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)cc1 9805400 IISUFMLXQFOCGT-UHFFFAOYSA-N 446.510 1.445 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1)c1cccc(Cl)c1 14541545 ZZKOXECJQAGCDL-FHWLQOOXSA-N 427.888 1.755 0 50 IDAA CCOc1ccccc1N1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccoc2)CC1 55307366 NOBKSIXISYHLJM-FQEVSTJZSA-N 426.517 1.718 0 50 IDAA COc1ccc([C@H](CC(=O)NCCNC(C)=O)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585208 GHVWNTJKAOBQQI-HNNXBMFYSA-N 448.472 1.454 0 50 IDAA biogenic CN(C)S(=O)(=O)C[C@H]1CN(C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H]1O 1616078263 ARKXNVCPPKTTHN-CJNGLKHVSA-N 436.500 1.253 0 50 IDAA Cn1nccc1[C@H]1CCCCN1C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325895643 FZHRQFDYIIHRRF-MOPGFXCFSA-N 435.484 1.549 0 50 IDAA O=C1CC[C@H](N2Cc3c(OCC(=O)Nc4ccc5c(c4)CNCC5)cccc3C2=O)C(=O)N1 2325896849 IRYFKNYJCTULOP-IBGZPJMESA-N 448.479 1.111 0 50 IDAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)Nc4ccc5c(c4)COC5)c3C2=O)C(=O)N1 2325897477 XVVQRVJYEFAFBI-KRWDZBQOSA-N 448.435 1.169 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCOc2ccccc2)cc1OC 12195365 ZXTOJDBULWGONQ-FQEVSTJZSA-N 441.528 1.932 0 50 IDAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1cnn(C)c1C)CC2 14534082 RGBZRXGWUQHAJI-IBGZPJMESA-N 443.596 1.344 0 50 IDAA O=C1C[C@@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3ccncc3)C2)CN1 14747675 LSUMOICVKRIWSH-NHCUHLMSSA-N 436.512 1.016 0 50 IDAA CCS(=O)(=O)c1ncc(CN2CCC(CCN3CCCC3=O)CC2)n1CCOC 15070656 ZAMURAQCPDZUBQ-UHFFFAOYSA-N 426.583 1.548 0 50 IDAA CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F 19973504 JEXACNUJYNTIIB-UHFFFAOYSA-N 449.504 1.665 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CN3CCC(C(=O)OC)CC3)cc2OC)CC1 20599164 FOQQJKDZYAKBBX-OAQYLSRUSA-N 449.592 1.457 0 50 IDAA CC(C)CN(C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1 141915038 RDNOOZGCWVHWPC-XRZHQBHLSA-N 427.563 1.533 0 50 IDAA Cc1cc(=O)oc2cc(OCC(=O)N[C@H](C)C(=O)N[C@@H](C(=O)O)c3ccccc3)ccc12 207124172 QHHBVIGRDJSDLL-SPLOXXLWSA-N 438.436 1.927 0 50 IDAA CSCC[C@@H](CO)NC(=O)CC[C@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O 252518198 AHKPTSWMZYYESS-MAUKXSAKSA-N 432.546 1.846 0 50 IDAA Cc1cc2c(=O)n(NC(=O)c3c(I)cnn3C)c(C)nc2s1 2776768 XHDJRJFFFXAKRS-UHFFFAOYSA-N 429.243 1.797 0 50 IDAA Cc1ccccc1-n1c2c(c(=O)[nH]c1=O)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 2875232 OMQDXAARMZQCMI-FQEVSTJZSA-N 444.369 1.974 0 50 IDAA COc1ccc(S(=O)(=O)N(C)CCn2cc(C(=O)N3CCCCC3)nn2)cc1OC 12037913 CMAOEQYEXWQCRV-UHFFFAOYSA-N 437.522 1.242 0 50 IDAA CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 13204741 SLFWJEMFJFUMCI-AWEZNQCLSA-N 431.493 1.094 0 50 IDAA COC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19911667 ILWXFCVXVYSLSZ-UXHICEINSA-N 439.468 1.656 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cc(F)ccc4F)c2=O)CCCC3)no1 169764784 BFQJCLBYQKYHQU-UHFFFAOYSA-N 431.399 1.876 0 50 IDAA O=C(c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1)N1CCCCCC1 169779264 OZBXCWVXDBRMGL-UHFFFAOYSA-N 433.530 1.702 0 50 IDAA CCN1CCO[C@H](C(=O)N[C@@H]2CCC(=O)N[C@H]2C2CCN(C(=O)OC(C)(C)C)CC2)C1 240412830 FOBCPXCGCDBSHZ-AOIWGVFYSA-N 438.569 1.118 0 50 IDAA C[C@H](C(=O)N1CCC(n2c(O)nc3ccccc32)CC1)N1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 468308828 UAVPZTDZANTXCI-PIDWITHXSA-N 438.484 1.456 0 50 IDAA COC(=O)[C@H]1C[C@H]2CN(C(=O)c3c(Cl)c(C)nn3C)CC(=O)N2[C@H]1c1ccccc1 1857724451 FDXKFZFIVMWWSF-MPGHIAIKSA-N 430.892 1.969 0 50 IDAA Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1 2885277 IAVYYLJDNHFNJY-FQEVSTJZSA-N 444.369 1.974 0 50 IDAA CCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCc3cc[nH]c(=O)c32)c(OC)c1 225392702 SEHRNGRVTSIRIS-UHFFFAOYSA-N 427.504 1.287 0 50 IDAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H]3C=CS(=O)(=O)C3)CC2)cc1 245256870 UJZNHPROQLJDSV-BRWVUGGUSA-N 426.560 1.507 0 50 IDAA CC(C)C[C@H](CCC(=O)N1CC[C@H](C)C[C@@H]1C(N)=O)C(=O)N1CC[C@@H](C)C[C@H]1C(N)=O 428621009 KJMQWYGWIXMJPO-APAFKAMOSA-N 436.597 1.654 0 50 IDAA Cc1cccc(O[C@@H](C)CNC(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)c1 465848447 YOFXFBHSSRFPJM-SFHVURJKSA-N 426.521 1.590 0 50 IDAA O=C1NCCN(C(=O)c2ccc(-n3cncn3)nc2)[C@@H]1c1ccc(Br)cc1 478578148 CJLGFCKXGQKFMI-MRXNPFEDSA-N 427.262 1.738 0 50 IDAA Cc1cnc(CN2CC3(CCN(C(=O)CCc4n[nH]c(C)c4C)CC3)OCCC2=O)cn1 1704312736 XWZHPKLLQAXWNA-UHFFFAOYSA-N 440.548 1.868 0 50 IDAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)[C@H]1C[C@@]12CCOC2)c1ccc2c(c1)CCNC2=O 1875360065 YDWGMHOTYLAAIJ-DMJCMNNJSA-N 437.540 1.900 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)C(F)(F)c4ccccc4F)cc3C2=O)C(=O)N1 2325886766 IOBULPWACOREQM-KRWDZBQOSA-N 445.397 1.995 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCCC[C@@H]4c4cncnc4)ccc3C2=O)C(=O)N1 2325901391 CBPBUGOZNMMVTJ-RTBURBONSA-N 433.468 1.605 0 50 IDAA CCCN1CCN(C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)CC1 12094544 DFFAWTGPJOVDFU-UHFFFAOYSA-N 438.594 1.504 0 50 IDAA CN1C(=O)[C@H]2CN(Cc3cnn(-c4ccccc4)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 14747430 RJXUMRYVWQBMJT-XZOQPEGZSA-N 429.524 1.968 0 50 IDAA Cc1ccc(-n2cc(CN3CCN4C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H]4C3)cn2)cc1 14753139 FEVVARDFODIEPJ-XZOQPEGZSA-N 445.523 1.640 0 50 IDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 100586860 CZWYSKQUGLIDLE-AIHDPTSXSA-N 441.553 1.412 0 50 IDAA COc1cc(N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)nc(OC)n1 1857721616 YINPSHBCVBZUOK-UHFFFAOYSA-N 428.493 1.310 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCC[C@H](c5cccnc5)C4)ccc3C2=O)C(=O)N1 2325895669 GKIXVNJILRRJFT-FXAWDEMLSA-N 432.480 1.862 0 50 IDAA Cc1ccccc1OC[C@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 625643 RFUWDJPCBUWILS-MRXNPFEDSA-N 427.505 1.172 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCSc2nccn2C)c(F)c1 12302519 RMNAQGPCMKBBGG-QGZVFWFLSA-N 435.525 1.167 0 50 IDAA NCCCC[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccccc4Cl)c3)CCN2C1=O 14741648 ONORZAZRHZAYJG-PKOBYXMFSA-N 430.940 1.166 0 50 IDAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)NCCCn2ccnc2C)cc(OC)c1 23337878 XTFJHHHGLBUWAF-HXUWFJFHSA-N 429.521 1.106 0 50 IDAA O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccco3)c3sc(=O)[nH]c3S[C@@H]12 245236685 VEAZGPPZOQXRGA-AVMDWVFKSA-N 432.479 1.587 0 50 IDAA COc1ccc(OC)c(N2C[C@H](C(=O)NC[C@H]3CCC4(CCOCC4)[C@@H]3O)CC2=O)c1 253393221 YOSGCFUUMCMLGT-WHSLLNHNSA-N 432.517 1.741 0 50 IDAA CCN1C[C@H](C(=O)N2C[C@H]3[C@@H](NC(=O)c4cccc(C(N)=O)c4)CC[C@H]3C2)CCC1=O 2325864262 KQAYVXDFRHWIRT-MANSERQUSA-N 426.517 1.011 0 50 IDAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)CC1 2982272 BNMCEFBXTBQJFA-UHFFFAOYSA-N 448.339 1.516 0 50 IDAA COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1 10323810 GNAIISZLPNMZNX-UHFFFAOYSA-N 435.477 1.973 0 50 IDAA COc1ccc(NC(=O)CSc2nnc([C@H]3CCCN(S(C)(=O)=O)C3)n2C)cc1 19630223 MOMMZGRCGPPRRQ-ZDUSSCGKSA-N 439.563 1.694 0 50 IDAA Cc1cccc(CC(=O)N2CCC([C@]3(C)NC(=O)N(CCN4CCOCC4)C3=O)CC2)c1 23130358 UJFDYJGJYXPSSJ-DEOSSOPVSA-N 442.560 1.419 0 50 IDAA CC(=O)N[C@H](C(=O)NC[C@@H](NC(=O)[C@@H]1CCCN1C(N)=O)c1ccccc1)C(C)(C)C 1875334435 OALUNFVVVROSRJ-FGTMMUONSA-N 431.537 1.054 0 50 IDAA C[C@H](C(=O)NS(C)(=O)=O)c1ccc(-c2ccc(N)c(S(=O)(=O)N(C)C)c2)c(F)c1 1875384235 MULOGSNRBRGDBD-NSHDSACASA-N 443.522 1.505 0 50 IDAA CCCC[C@H]1C(=O)NCCN1C(=O)[C@H]1CC[C@H](C(=O)N2CCNC(=O)[C@H]2CCCC)CC1 2325727285 QVTMOUDYFBZWQK-HKJRMUSSSA-N 448.608 1.827 0 50 IDAA O=C(CN1CCN(c2nnc(O)nc2O)CC1)N1c2ccccc2CCc2ccccc21 2325748890 LANQPYRPXYRSDJ-UHFFFAOYSA-N 432.484 1.868 0 50 IDAA C[C@@H](Oc1cccnc1)C(=O)N[C@H]1CCCN(C(=O)c2cnn(-c3nccs3)c2)C1 2325826822 NHEQFINMBSVEAS-ZBFHGGJFSA-N 426.502 1.912 0 50 IDAA O=C1CC[C@@H](N2Cc3c(OCC(=O)Nc4cccc(C(=O)O)c4)cccc3C2=O)C(=O)N1 2325897508 YIHYUFFSNIEQPM-MRXNPFEDSA-N 437.408 1.163 0 50 IDAA CC(=O)NCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14742830 PJYBQGIJEXHGCC-RBUKOAKNSA-N 441.507 1.550 0 50 IDAA CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)CCn1c(=O)[nH]c3ccccc31)CC2 14748262 AWPXKBPSLXRHGV-UHFFFAOYSA-N 436.516 1.661 0 50 IDAA COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2COC)(c2ccccc2OC)C1=O 14884929 HZPWRVUWHTZVPI-UZUQRXQVSA-N 432.517 1.756 0 50 IDAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(CCN2CCOCC2)C3)c1 19772041 SNNQYYKJHUXWED-UHFFFAOYSA-N 439.560 1.523 0 50 IDAA CCN1CCN(C[C@H](O)COc2ccc(CN3CCC(C(=O)OC)CC3)cc2OC)CC1 20599165 FOQQJKDZYAKBBX-NRFANRHFSA-N 449.592 1.457 0 50 IDAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC[C@H](C(=O)N4CCCC4)C3)C2=O)cc1 35907741 OMSNNICLCCDJLB-HKUYNNGSSA-N 427.501 1.830 0 50 IDAA COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3n2)CC1 225800187 XJNTYGJHMZDTNC-MRXNPFEDSA-N 429.864 1.577 0 50 IDAA Cc1cc(NC(=O)CN2CCN(C(=O)C3(OCc4ccccc4)CCOCC3)CC2)no1 435871040 ITNVVFWMOJGTTL-UHFFFAOYSA-N 442.516 1.832 0 50 IDAA O=C(COc1cccc(F)c1)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857673960 UXEARHWMAMYFEI-NRFANRHFSA-N 433.524 1.670 0 50 IDAA N=c1nc2c(ncn2C2CN(C(=O)[C@@H]3CC(c4cccc(Cl)c4F)=NO3)C2)c(N)[nH]1 1875333557 BLDHUWSGBRKAGZ-LBPRGKRZSA-N 430.831 1.190 0 50 IDAA Cc1cc(Br)ncc1CNC(=O)C(=O)N1CCC2(CC1)CN(C)C(=O)O2 2325818675 QNUAHQUJWUDKNM-UHFFFAOYSA-N 425.283 1.212 0 50 IDAA O=C(C[C@@H]1CCS(=O)(=O)C1)N=[S@@]1(=O)CCCN(C(=O)[C@@H]2CCCC23CC3)CC1 2332238956 RIKIYVOICXSDPJ-IHULAWBXSA-N 430.592 1.618 0 50 IDAA Nc1cc(C(=O)N2CC3(CCOCC3)C[C@@H]2CNC(=O)c2cnnc(O)c2)ccc1Cl 2332239520 CPAGYVQJVPLBIJ-OAHLLOKOSA-N 445.907 1.859 0 50 IDAA Cc1cc(C)nc(CNC(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1 12057891 COGAWIPNXITQTK-UHFFFAOYSA-N 447.561 1.673 0 50 IDAA Cc1c[nH]c(CN(C)C(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)n1 12303156 ZQAFWXVURRXTPG-UHFFFAOYSA-N 435.550 1.640 0 50 IDAA CCOc1ccccc1NC(=O)Cn1c(=O)c2c(C(=O)OC)cc(C)nc2n(C)c1=O 12412510 GAGNEENCWXVANE-UHFFFAOYSA-N 426.429 1.228 0 50 IDAA O=C(NCCc1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2)[C@H]1CCCO1 14987115 IMFDEGNTTOZYPF-MRXNPFEDSA-N 447.923 1.556 0 50 IDAA O=S(=O)(c1cccnc1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 23373424 KNDYELZDDHBQCT-LJQANCHMSA-N 444.557 1.781 0 50 IDAA CC(=O)N1CCN(C(=O)C(=O)N2CCN(C(C)=O)C3(CCCCC3)C2)CC12CCCCC2 498506699 PSPDJEHKCAEIFH-UHFFFAOYSA-N 446.592 1.774 0 50 IDAA CC(C)(C)OC(=O)NOCCOCCOCCOCCNC(=O)c1ccc(C=O)cc1 725239208 HPQOIZCKUNSTRO-UHFFFAOYSA-N 440.493 1.735 0 50 IDAA O=C(CCCc1nc(-c2ccncc2)no1)N1CCC(N2CCN(CCO)CC2)CC1 952865717 XIKVWOITEVBPPR-UHFFFAOYSA-N 428.537 1.055 0 50 IDAA CN1CCN(Cc2cccc(-c3nc(Cn4nccn4)nn3CC3CCOCC3)c2)CC1 1875348311 MUEURCPDZOLWFE-UHFFFAOYSA-N 436.564 1.759 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCCCN2CCOCC2)cc1 11872933 OALSZPXYSFWXKH-QFIPXVFZSA-N 446.592 1.347 0 50 IDAA CCOC(=O)N1CCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CCOC)C2=O)CC1 12126969 ATFJLWAHIYZGTM-QFIPXVFZSA-N 449.479 1.160 0 50 IDAA O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)c3cccc4ccccc34)C[C@H]12 14751737 ZKEWRONAEZAZJS-FCHUYYIVSA-N 429.476 1.940 0 50 IDAA O=S(=O)(CC1CC1)c1ncc(CN2CCN(c3cnccn3)CC2)n1C[C@@H]1CCCO1 20449855 HOPFUHOOCZJPFX-IBGZPJMESA-N 446.577 1.358 0 50 IDAA CCc1nccn1CCC(=O)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857690513 LPKCGJGDZYJOOX-HXUWFJFHSA-N 431.581 1.301 0 50 IDAA Cc1ncsc1C(=O)NC[C@H]1CN(C(=O)CN2C(=O)CCC2=O)Cc2ccccc21 1875322281 OIAZBVPGKIKHNY-HNNXBMFYSA-N 426.498 1.456 0 50 IDAA CN(CCO)CCNS(=O)(=O)c1cnc(N2C[C@H](C(F)F)C3(CCC3)C2)c(F)c1 1875342655 BHWITYHDWSXFLP-CQSZACIVSA-N 436.500 1.295 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(C(=O)Nc4cnn(-c5ncccc5F)c4)cc3C2=O)C(=O)N1 2325895568 DKNKABGMCSLYBM-KRWDZBQOSA-N 448.414 1.420 0 50 IDAA O=C(O)CC[C@@H](NC(=O)[C@H](Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1)C(=O)O 2990727 NQZGEXXWEDHYJR-CVEARBPZSA-N 442.424 1.191 0 50 IDAA CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCNCCCNCCCN 5819598 VRQNABCCOFCGJL-NRFANRHFSA-N 435.613 1.034 0 50 IDAA biogenic,in-vitro CN1C(=O)C[C@](CC(=O)N2CCN(C(=O)c3cccs3)CC2)(c2cccc(F)c2)C1=O 12282724 LZUMWBMABILOIN-QFIPXVFZSA-N 443.500 1.888 0 50 IDAA COc1ccc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2cc(OC)cc(OC)c2)cc1 12715135 OGLJMMDCIKBRAX-JOCHJYFZSA-N 441.528 1.762 0 50 IDAA CCCCn1c(N)c(N(C)C(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@H](C)[C@H]3C)C2)c(O)nc1=O 242183891 XCTBDAMNTWAMOW-ZJIFWQFVSA-N 433.553 1.967 0 50 IDAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN[C@]3(CF)CCNC3)cc2)C1 1875355652 CVEFPEHWGUMLLL-YRNRMSPPSA-N 426.558 1.583 0 50 IDAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)c1ccc2c(c1)C(=O)NC2)c1ccc2nnnn2c1 2325894978 DVTOIMUALSVLGF-KRWDZBQOSA-N 445.483 1.183 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(NS(=O)(=O)c4cnc(C5CC5)s4)cc3C2=O)C(=O)N1 2325898088 RXSRHYKKHVCSLG-CQSZACIVSA-N 446.510 1.582 0 50 IDAA COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1 900069 LBJJKFNFBLKDHE-UHFFFAOYSA-N 447.513 1.809 0 50 IDAA O=C1NCCN(CCc2ccccc2)[C@@H]1CC(=O)N1CCN(Cc2cccc(F)c2)CC1 12073075 BYZUJVOJGZAONN-HSZRJFAPSA-N 438.547 1.903 0 50 IDAA CCN(CCO)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 15004557 CVSMNSXEGXZDBK-XMMPIXPASA-N 438.480 1.843 0 50 IDAA O=C(NCCc1cnn(-c2ccccc2)c1)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 20913368 GQVJIKFCLKEAOY-FQEVSTJZSA-N 425.533 1.102 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1N(C)S(=O)(=O)c1ccccc1 36289239 GURIMNNRPZSSON-UHFFFAOYSA-N 439.559 1.456 0 50 IDAA CC[C@@H]1C(=O)NCCN1Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC 55042641 MTYCVBDOPNEVTM-GOSISDBHSA-N 426.583 1.736 0 50 IDAA CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1 72140630 WVDYNIFNVXHWQR-UHFFFAOYSA-N 446.577 1.138 0 50 IDAA CCN(CCC(=O)NC[C@@H]1CC[C@H](C(=O)N(C)C)O1)Cc1nc2c(C)cccc2c(=O)[nH]1 170591768 CKUJFLKQVIRCOB-FUHWJXTLSA-N 443.548 1.196 0 50 IDAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@]3(C)CCS(=O)(=O)C3)CC2)cc1 253387994 CEVOSYZYPKOCBS-ZWOKBUDYSA-N 442.603 1.773 0 50 IDAA C[C@H]1CN(c2cc(CNC(=O)NCc3ccnc(N4CCO[C@H](C)C4)c3)ccn2)CCO1 2325740517 KFCHYOHNQRGPTD-HDICACEKSA-N 440.548 1.926 0 50 IDAA O=C1CC[C@H](N2C(=O)c3ccc(CCCN=c4ccnc(C5CC5)[nH]4)cc3C2=O)C(=O)N1 2325896456 YZOPBFDMFASSST-KRWDZBQOSA-N 433.468 1.222 0 50 IDAA O=C1CC[C@@H](N2Cc3c(NCC(=O)NC4CCC(F)(F)CC4)cccc3C2=O)C(=O)N1 2325896846 IPUVLWVHGBENGS-MRXNPFEDSA-N 434.443 1.554 0 50 IDAA CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCSc2nnc(C)s2)cc1 12596682 NFYJBCYKGGVAHX-QGZVFWFLSA-N 449.602 1.844 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)cc1C 33318422 UXQXQBPFXXOLPX-UHFFFAOYSA-N 447.561 1.450 0 50 IDAA NS(=O)(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CCCCN2Cc2ccccn2)c1 170610719 GCNAZPFHSMZKOS-SFHVURJKSA-N 432.502 1.265 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)CC[C@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O 223213820 DRPSCVHHBIGXSV-QZTJIDSGSA-N 446.548 1.547 0 50 IDAA O=C(NCCN1C(=O)c2ccccc2C1=O)c1ccc(-n2cc(Br)cn2)nn1 749355099 HTXQUMPUJKIOIX-UHFFFAOYSA-N 441.245 1.451 0 50 IDAA CO[C@H](C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@H](CC(C)C)C(N)=O)[C@@H]1CCOC1 1875344172 GQCZXXWGKJSWNH-RUGGUXRKSA-N 431.533 1.084 0 50 IDAA Cc1ccccc1OC[C@@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 625761 LKDAIIBQGRVJMS-SFHVURJKSA-N 449.511 1.794 0 50 IDAA CC(C)S(=O)(=O)NCc1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2 23144568 RPNKATFYDHICOZ-UHFFFAOYSA-N 441.941 1.546 0 50 IDAA CN1CCN(C(=O)C2CCN(c3c(Br)cccc3S(C)(=O)=O)CC2)CC1 225817480 FEEJNUWUUDQQDR-UHFFFAOYSA-N 444.395 1.843 0 50 IDAA COc1ccc(C(=O)N2CCO[C@@H](c3nn[nH]n3)C2)cc1Oc1cc(F)cc(CN)c1 2100482207 GUUSMGSSDVBJFS-GOSISDBHSA-N 428.424 1.812 0 50 IDAA CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1ncccn1 6529330 PWYPNUCUNLAZFU-UHFFFAOYSA-N 437.529 1.652 0 50 IDAA Cc1ccc(-n2cc(CN3CCN4C(=O)[C@H](Cc5ccccc5)NC(=O)[C@H]4C3)cn2)cc1 14534556 IRJOEEGUKMZTOQ-XZOQPEGZSA-N 429.524 1.935 0 50 IDAA COc1ccc(OC[C@H](O)CN(C)C)c(CN2CCN(c3nc(C)cnc3C)CC2)c1 15065526 YSBXBBLOFPEHGF-HXUWFJFHSA-N 429.565 1.726 0 50 IDAA O=C(c1cn(C[C@@H]2COc3ccccc3O2)nn1)N1CCC(CN2CCOCC2)CC1 19794492 WNSWAOXDEVYWRL-GOSISDBHSA-N 427.505 1.303 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)c(OC)c1 38530885 LPPZOQHIAVTIAR-UHFFFAOYSA-N 433.534 1.605 0 50 IDAA O=C(NCc1ccc(-n2ccnc2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 72139313 ZPHMXUBRPLQPEC-UHFFFAOYSA-N 426.498 1.823 0 50 IDAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@H]3CCCO3)C2)cc1 238924306 RVTRMQCELGOSMW-GOEBONIOSA-N 425.507 1.561 0 50 IDAA COc1ccc2cc1OCCn1cc(nn1)CCCC(=O)N1C[C@@H]3CC[C@H](C1)[C@@H]3NC2=O 1704340509 JJNDLMHPFMSVSJ-YPGOJHLTSA-N 439.516 1.669 0 50 IDAA CCc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cccnc4O)C[C@@]3(CO)C2)s1 1772807721 SXCOCLOFDGYGRQ-YJYMSZOUSA-N 437.543 1.166 0 50 IDAA Cc1nc(O)cc(C(=O)N2CCc3ccccc3[C@@H]2CNC(=O)/C=C/c2cnccn2)n1 1875361106 PKIWETFSDOCBAL-YJJPMGAVSA-N 430.468 1.850 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cc(OC)ccc2OC)c(F)c1 12613303 OZYHLHQEPIDQGA-HXUWFJFHSA-N 445.491 1.858 0 50 IDAA COc1ccc(C(=O)NCCn2cc(C(=O)Nc3ccccc3OC)nn2)c(OC)c1 15071571 GRHKJVYSJBGAHA-UHFFFAOYSA-N 425.445 1.986 0 50 IDAA O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 95947777 IWMLCAVOPVNHSI-HZPDHXFCSA-N 443.485 1.391 0 50 IDAA CCn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)c(C(=O)NCCc2ccccc2)n1 239425792 VGNJGQZJUASWAM-ZJPYXAASSA-N 426.473 1.692 0 50 IDAA CC[C@@H]1CN2CCC[C@H]2CN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 239760872 CIFQGUKLIULJCB-UXHICEINSA-N 434.606 1.387 0 50 IDAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cnc(C)nc1O)C2 1857690272 ZFEODPXAPLJNIW-HYFFOGBASA-N 432.521 1.387 0 50 IDAA O=C(N=S1(=O)CCC2(CC1)C[C@@H](NC(=O)c1cnco1)CCO2)c1cn2c(n1)CCC2 2332238156 BCZPDPSIOOMLTI-RZUVQBJZSA-N 447.517 1.567 0 50 IDAA Cc1cc(C)nc(C(=O)N=[S@@]2(=O)CCCN(C(=O)[C@@H]3CCc4nnc(C)n4C3)CC2)c1 2332238722 JKISQZYWYJFDJD-AUMHUTNHSA-N 444.561 1.701 0 50 IDAA CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4ccc(C)n4)nn3)CC2)cc1 13009294 CTGHFJLFZOAVEE-UHFFFAOYSA-N 428.518 1.880 0 50 IDAA COc1ccc(CNCCOc2ccccc2)c(OC[C@H](O)CN2CCN(C)CC2)c1 20166322 JUGCECCGCCGMGY-OAQYLSRUSA-N 429.561 1.851 0 50 IDAA COCCn1c(CN(C)CCN2CCOCC2)cnc1S(=O)(=O)CC1CCCCC1 20599594 JKAFGKUXUYLJHX-UHFFFAOYSA-N 442.626 1.648 0 50 IDAA COc1ccc([C@H](CC(=O)N[C@@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585713 LOHDEIJWLQIHAE-UONOGXRCSA-N 447.440 1.633 0 50 IDAA biogenic Cc1ccccc1OCCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](C(N)=O)C1 1492602808 YIUDYFQTRTXTLF-KRWDZBQOSA-N 426.521 1.603 0 50 IDAA 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O=C1NCCN(Cc2cccc(F)c2)[C@H]1CC(=O)N1CCN(Cc2cccnc2)CC1 12436369 RQVHXMHFSYSPIV-NRFANRHFSA-N 425.508 1.256 0 50 IDAA COc1ccccc1CCC(=O)NCCc1nnc(SCCN2CCOCC2)n1C 14999400 NBXWSUFMTPRQPN-UHFFFAOYSA-N 433.578 1.540 0 50 IDAA Cc1cccc2[nH]c(CN(C)C(=O)[C@H]3CCC(=O)N(CCCN4CCOCC4)C3)nc12 19740937 IVXHBSZRMVRUDW-SFHVURJKSA-N 427.549 1.791 0 50 IDAA CCN1C2=CC(C(=O)OC)=C(C(=O)OC)[C@@H](C(=O)OC)[C@H](C(=O)OC)N2c2ccccc21 19908667 GWVBVFNYYYURBA-QZTJIDSGSA-N 444.440 1.161 0 50 IDAA COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(C[C@H]5CCCO5)C(=O)[C@H]24)O3)cc(OC)c1OC 245326821 LQAIALVFPHCXFW-SBKDJZTLSA-N 444.484 1.612 0 50 IDAA CC(C)[C@H]1CN(C)CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 299758864 LCEDPVRUAAAWPE-YKSBVNFPSA-N 446.567 1.573 0 50 IDAA COc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCN(Cc1cc(F)ccc1F)CC2 299762254 STGNDQGXZYXBIA-UHFFFAOYSA-N 446.498 1.581 0 50 IDAA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H]1NC(=O)N(c2ccc(OC)cc2)C1=O 409413582 CKFABBJJJGIYGR-MOPGFXCFSA-N 436.468 1.210 0 50 IDAA CCC[C@]1(CO)CN(C(=O)c2c[nH]c3cc(N4CCOCC4)c(F)cc3c2=O)CC[C@@H]1O 1704279509 VCTUKABBKXSBPL-NZQKXSOJSA-N 447.507 1.489 0 50 IDAA COc1cccc(OC)c1CN1CCc2nnc(CCNC(=O)[C@H]3CCCO3)n2CC1 14991405 PNBVENXMMFXJFH-LJQANCHMSA-N 429.521 1.191 0 50 IDAA CN(CCC(=O)N1CCC(CO)(CCOc2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 55036509 CSMNWZSOXTXCST-IBGZPJMESA-N 438.590 1.566 0 50 IDAA O=C1NC(=O)C2(CC(C(=O)NC[C@@H](NC(=O)c3ccc(O)c(F)c3)c3ccccc3)C2)N1 1875361670 YKSZJLWSTRXKFU-RPYGNYITSA-N 440.431 1.107 0 50 IDAA CCc1ccc2c(c1)CN(C(=O)c1ccc3c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C3=O)CC2 2325897961 NYBAXUUTXOVXHL-FQEVSTJZSA-N 445.475 1.849 0 50 IDAA O=C(O)/C=C/C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1 1622132 NDVQFCYOAORVKK-WGDLNXRISA-N 444.421 1.678 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2ccccc2OC)c(OC)c1 12057666 NBSPDNFTOKHDIL-HXUWFJFHSA-N 441.528 1.762 0 50 IDAA O=C1NCCN(Cc2ccc(-c3ccccc3)cc2)[C@H]1CC(=O)N1CCN(CCO)CC1 12430549 VCRANFZOSQDHQO-QHCPKHFHSA-N 436.556 1.181 0 50 IDAA COCCn1cnc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)cc2c1=O 334162243 QQWYODDHSCFEAZ-JENIJYKNSA-N 445.545 1.707 0 50 IDAA COc1ccc2cnn(CC(=O)N3C[C@@H]4C[C@@H](C3)[C@H]3CCCC(=O)N3C4)c(=O)c2c1OC 888088432 YSLUBMBJQCJZKU-BHYGNILZSA-N 440.500 1.273 0 50 IDAA CCn1cc([C@H](O)CN(Cc2ccccc2)C(=O)CCc2c(C)nc3nc[nH]n3c2=O)cn1 1875262717 VPFJRGKPERRNDQ-HXUWFJFHSA-N 449.515 1.637 0 50 IDAA O=C(NCc1ccc(-n2cncn2)cc1)[C@H]1C[C@H]1C(=O)NCc1ccc(-n2cncn2)cc1 2325699941 OIHMBJYWANTTTA-OYRHEFFESA-N 442.483 1.417 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)N[C@H]4CCc5ccccc54)cc3C2=O)C(=O)N1 2325887244 ZDWBATIUZBRRBR-VQTJNVASSA-N 432.480 1.934 0 50 IDAA NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CSc1nnnn1-c1ccccc1F 3617829 CRZNHURKLUWPAD-UHFFFAOYSA-N 439.436 1.212 0 50 IDAA CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Oc2ccccc2)cc1 6552723 VATJQVNUAJMGHW-UHFFFAOYSA-N 431.514 1.969 0 50 IDAA CS(=O)(=O)c1ccc(S(=O)(=O)Nc2nc3ncccn3n2)c(Br)c1 225399147 KZGBQLXJZYZJQE-UHFFFAOYSA-N 432.281 1.091 0 50 IDAA CCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCCCC[C@H]32)C1=O 229907368 XMLATFSWMODIJN-HJPURHCSSA-N 437.500 1.783 0 50 IDAA C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCc3ccccc3[C@H]2CO)C1=O 252675753 UYOUVTFSCXSZLS-HYBUGGRVSA-N 436.512 1.553 0 50 IDAA CCc1nn(C)c(NC(=O)C[C@H]2COc3ccc(C(=O)N4CCOCC4)cc3N2C)c1C 1529197570 SDJLJJHBOOYVEK-KRWDZBQOSA-N 441.532 1.989 0 50 IDAA C[C@H](Sc1nc(CC(=O)N2CCC[C@H]2C(=O)Nc2nccs2)cs1)C(N)=O 1875345649 DYGJLPZLSDLTED-ONGXEEELSA-N 425.561 1.738 0 50 IDAA Cc1cnc(O)n1-c1ccc([C@H](C)NC(=O)C(=O)N=c2ncn(Cc3ccccc3)[nH]2)cc1 2325734275 SWTUQPCPWSBEBL-INIZCTEOSA-N 445.483 1.764 0 50 IDAA C[C@](NC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)(C(=O)O)c1ccccc1 2325895929 MWTJMQBWIZASNL-GAJHUEQPSA-N 435.436 1.177 0 50 IDAA O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc(Br)cc1 1867252 MFPRXDQNLXIEGT-UHFFFAOYSA-N 441.303 1.587 0 50 IDAA Cc1ccc(-n2nnnc2SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)c(C)c1 12447127 MJYWSRQWBFVUCP-UHFFFAOYSA-N 449.500 1.690 0 50 IDAA CCc1cc(CC)n(-c2nc3c(c(=O)n(CCOC)c(=O)n3C)n2Cc2ccccc2)n1 12519231 JEEGAFVZXMZUEM-UHFFFAOYSA-N 436.516 1.902 0 50 IDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)[C@@H]1CCCO1)CC2 15067821 ZWJAXOVMDQJXIY-SFHVURJKSA-N 447.532 1.063 0 50 IDAA CN(CCN1CCOCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 20272122 FZBFJSQHHOCXSS-LJQANCHMSA-N 426.583 1.010 0 50 IDAA CC(C)(C)OC(=O)N[C@H](C(=O)N1CCN(C(=O)c2cccc(O)c2)CC1)C1CCOCC1 225767213 NMVQIZIIXNPQIR-IBGZPJMESA-N 447.532 1.997 0 50 IDAA COC(=O)NCCc1ccc(S(=O)(=O)N2CCC[C@@H](c3ccnc(N)n3)C2)s1 225829683 BXMRXNKTLVIUDN-GFCCVEGCSA-N 425.536 1.587 0 50 IDAA CC(=O)N1CCC(N(CC2=Nc3ccccc3S(=O)(=O)N2)Cc2cncs2)CC1 429176733 PJVXQVSLBYBIHI-UHFFFAOYSA-N 433.559 1.978 0 50 IDAA COc1cc(OC)c(S(=O)(=O)n2ccc(C)n2)cc1S(=O)(=O)n1ccc(C)n1 1775971706 SZVHRDQOBJCCBH-UHFFFAOYSA-N 426.476 1.188 0 50 IDAA CC(C)(C)OC(=O)NCc1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875355530 MFXKHESIDRKPDA-MRXNPFEDSA-N 440.460 1.053 0 50 IDAA O=C1CC[C@H](N2Cc3c(OCC(=O)Nc4ccc5c(c4)CNC5)cccc3C2=O)C(=O)N1 2325896954 LADONXYIARRPAV-SFHVURJKSA-N 434.452 1.068 0 50 IDAA CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](OC(=O)c3ccccc3)[C@H](CO)O2)c(=O)[nH]1 4556533 LIOWMNSJEHKBBW-KKUMJFAQSA-N 441.444 1.220 0 50 IDAA CCc1ccc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)nc1 20599704 GACNIBGUVOJKFG-LJQANCHMSA-N 426.517 1.668 0 50 IDAA CNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O 100578597 UZBOZISHHGZQFM-QGZVFWFLSA-N 446.554 1.015 0 50 IDAA COC(=O)C1(NC(=O)c2ccc(CN3C[C@H](C)O[C@H](C)C3)cc2)CCS(=O)(=O)CC1 241170953 KDBWAJVOTHJVRM-IYBDPMFKSA-N 438.546 1.146 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C[C@@]34C=C[C@H]2O4)CC1 252346995 PUBGQMMCPHQVAW-KCESLBEFSA-N 441.484 1.282 0 50 IDAA Cc1c(C(=O)Nc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)cnn1-c1ccc(O)nn1 1323521646 KZTCLJRINPUWDT-HNNXBMFYSA-N 436.472 1.773 0 50 IDAA O=C(c1ccc2c[nH]nc2n1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940195751 KBMMAEUTMYQNGX-UHFFFAOYSA-N 435.488 1.410 0 50 IDAA COc1ccc(-c2c(-c3oc(C)cc(=O)c3O)cnn2[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 2049513448 VUNLLRJZBNCBAP-WBVHZDCISA-N 432.454 1.523 0 50 IDAA CC(=O)NC1(CC(=O)N2CC[C@H](C)[C@H](CNC(=O)c3cn4cc(C)nc4s3)C2)CC1 2325824345 YWOPXRBEQLUGFJ-XJKSGUPXSA-N 431.562 1.977 0 50 IDAA COc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1 2857333 YBQVRRQPRFRZRI-UHFFFAOYSA-N 447.513 1.572 0 50 IDAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cc(F)cc(F)c2)cc(OC)c1 11952888 JIXBJVUXIWYDHI-FQEVSTJZSA-N 433.455 1.989 0 50 IDAA CC[C@H](O)C1CCN(C(=O)C[C@]2(c3ccccc3C)CC(=O)N(CCN(C)C)C2=O)CC1 12194825 YOVUJWKRCRWDHM-SQJMNOBHSA-N 443.588 1.953 0 50 IDAA O=C(O)CNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 13512117 WXWCIXQVJLTWEB-BJMVGYQFSA-N 437.202 1.743 0 50 IDAA COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc2[nH]nnc2c1 225832692 CLLNNVSZEAWMEV-KRWDZBQOSA-N 446.485 1.826 0 50 IDAA COc1ccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c(OC)c1OC 245295366 DJUHLCLAQVXCJB-QZWWFDLISA-N 444.415 1.755 0 50 IDAA CCc1cc(C(=O)N(C)CCN(CCN2CCCCC2)C(=O)c2cc(CC)[nH]n2)n[nH]1 328591919 BIXSOKCFPIMRTJ-UHFFFAOYSA-N 429.569 1.958 0 50 IDAA CC(C)[C@H](C(=O)O)N1CC[C@@H](NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3F)C2)C1=O 478969166 ZORPQTCKTZPRHY-BMGDILEWSA-N 448.495 1.896 0 50 IDAA CN(C)C[C@@]12CN(Cc3ccc(Cl)s3)C[C@@H]1CN(C(=O)CN1CCOCC1)C2 1772818372 RDOSXCMYDVZHQH-UZLBHIALSA-N 427.014 1.556 0 50 IDAA O=C(NCc1nc(-c2ccccn2)no1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2 1857704533 WFXVOZWEERCZCC-HYFFOGBASA-N 426.521 1.228 0 50 IDAA CC(C)C1CC(CNC(=O)COc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C1 1875346772 BFOLKYFSNRAPJK-ZBCRRDGASA-N 441.484 1.265 0 50 IDAA CCN1C[C@@H](C(=O)N2CCC3(CC2)C[C@H]3NC(=O)c2cccc(C(N)=O)c2)CCC1=O 2325864387 NIFZVPSYFMERMA-ZWKOTPCHSA-N 426.517 1.155 0 50 IDAA O=C1CCC[C@H](C(=O)NC[C@H](NC(=O)c2cnc3sccn23)c2ccc(F)cc2)N1 2325876161 LVCIMGAZYGMEEK-CABCVRRESA-N 429.477 1.791 0 50 IDAA CC[C@@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)c1nccs1 2325887156 WNPDSCRFENURHP-QVKFZJNVSA-N 426.498 1.959 0 50 IDAA O=C(O)CN(CCc1ccccc1)C(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325896988 LUPAYNXADBUISV-LJQANCHMSA-N 449.463 1.217 0 50 IDAA Cc1ccccc1[C@@H]1[C@@H](C(=O)NCCS(=O)(=O)c2ccc(F)cc2)OCC(=O)N1C 2356148524 CTVAGUHLEWXRLJ-UXHICEINSA-N 434.489 1.623 0 50 IDAA COc1ccccc1/C=C/CN1CCc2c(c(C(=O)NCCN3CCOCC3)nn2C)C1 14534568 LYACGLMSZWNOIV-FNORWQNLSA-N 439.560 1.562 0 50 IDAA COc1ccc(CNC2Cc3ccccc3C2)c(OC[C@H](O)CN2CCN(C)CC2)c1 20600973 BSGYCKPSBDAVMS-HSZRJFAPSA-N 425.573 1.939 0 50 IDAA Cn1cc(N2CCC[C@@H](N3CCN(C(=O)C4(c5ccc(F)cc5)CC4)CC3)C2=O)cn1 170593266 QQENLLDNSOXYTL-HXUWFJFHSA-N 425.508 1.931 0 50 IDAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)O[C@H]2CCC(=O)NC2=O)c1 798611981 DLZBGMMPBADURT-SGTLLEGYSA-N 446.456 1.928 0 50 IDAA Nc1ncnc2c1ncn2CCNC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 1875335192 WAGXCJOBFXVVKD-OQLYILNASA-N 437.548 1.732 0 50 IDAA C[C@]1(C(=O)N2CC[C@@H]([C@H]3CCN(C(=O)c4ncnc5ccsc45)C3)C2)CCNC1=O 1875360843 MJFOVHDLIDHXLE-QTCYRWPVSA-N 427.530 1.528 0 50 IDAA CC[C@@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2)c1nccs1 2325887158 WNPDSCRFENURHP-YCRPNKLZSA-N 426.498 1.959 0 50 IDAA O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NCc1ccco1 802778 UELLXXQVAMNZJM-UHFFFAOYSA-N 439.449 1.993 0 50 IDAA CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)/C=C/c1ccccn1)CC2 11786820 RZSPBKDUQPKOPG-PYIGHKJLSA-N 438.532 1.621 0 50 IDAA COc1cc(CN2CCN(CCO)CC2)ccc1OC[C@H](O)CN1CCCCCCC1 19226918 ZTKQDPTVEIVLEU-JOCHJYFZSA-N 435.609 1.811 0 50 IDAA Cc1cccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 19973826 XETCHCFNSHJOOK-UHFFFAOYSA-N 429.546 1.215 0 50 IDAA Cc1nc(CN2CCN(C(=O)[C@@H]3CCC(=O)N(CCCN4CCCC4=O)C3)CC2)cs1 20455587 KGRMLKAFASRILQ-GOSISDBHSA-N 447.605 1.347 0 50 IDAA COCCOC1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(F)cc2Cl)CC1 55167865 MEGDLLBDFXYCBS-LJQANCHMSA-N 441.931 1.824 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2C[C@@H](O)COc1ccccc1Cl 170624424 RRHPFAWIIALNTK-CQSZACIVSA-N 447.923 1.897 0 50 IDAA O=C(CS(=O)(=O)CCCc1ccccc1)N1CCC[C@H](N2CCCS2(=O)=O)C1 225716000 NTZKIZAEBWSRBM-SFHVURJKSA-N 428.576 1.061 0 50 IDAA COc1ccc(CN2C(=O)N[C@H](CC(=O)NCc3ccc(OC)c(OC)c3)C2=O)cc1 409413186 CWLSJVYRWQAWMY-QGZVFWFLSA-N 427.457 1.839 0 50 IDAA COCC1(CNC(=O)[C@]2(C)CCC(=O)NC2)CCN(C(=O)[C@H]2CCC(=O)[C@@H](C)C2)CC1 1857532512 WLSFJUCVXSTUSN-PNLZDCPESA-N 435.565 1.279 0 50 IDAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1CCc2c(ccnc2O)C1 1875305496 UARPVZAHHZFUTO-CQSZACIVSA-N 436.559 1.468 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(C(=O)N4CCCC[C@@H]4C4CCNCC4)cc3C2=O)C(=O)N1 2325896662 CXMIBRIWOJWQAN-UXHICEINSA-N 438.528 1.442 0 50 IDAA Cn1c(O)c(C(c2ccncc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 8661059 JGNADRLMBXWBHJ-UHFFFAOYSA-N 433.515 1.206 0 50 IDAA O=CN1CCCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)CC1 12386918 SBVLIWNRFOUVQJ-HSZRJFAPSA-N 434.540 1.735 0 50 IDAA COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1C 20046306 JZRYXWDVFLWPKF-UHFFFAOYSA-N 431.558 1.969 0 50 IDAA COCCn1c(CN(C)C[C@@H]2COc3ccccc3O2)cnc1S(=O)(=O)CC1CC1 20208606 NTFXQZIYTUQSCQ-GOSISDBHSA-N 435.546 1.985 0 50 IDAA COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c(C)cc1C 67622334 ZKCFMNRXDGMAIL-UHFFFAOYSA-N 428.518 1.799 0 50 IDAA COCCOCCOCCCNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 170597471 GMUIAHQKSWSDRD-UHFFFAOYSA-N 440.518 1.558 0 50 IDAA COc1ccc(OC)c(N2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2=O)c1 253413645 VHYCPYAJZVMXGV-IKGGRYGDSA-N 437.496 1.864 0 50 IDAA biogenic O=C(c1ccc2nn[nH]c2c1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857712116 LHRHXZXATFUEAG-UHFFFAOYSA-N 435.488 1.410 0 50 IDAA CCc1nn(C)c(-n2nc(C)nc2C)c1NC(=O)C(=O)N1CC[S@](=O)C(CC)(CC)C1 1875265334 VEWPEUPWHLABPM-HKBQPEDESA-N 449.581 1.268 0 50 IDAA COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2)cc2ccccc12 5210396 VCBSBIGZWZKYIY-ROUUACIJSA-N 426.521 1.287 0 50 IDAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCC2CCOCC2)cc(OC)c1 12572704 WCRLHIBLQQOKSG-NRFANRHFSA-N 433.549 1.669 0 50 IDAA CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCCN1CCOCC1)C2 14542883 VPOJOHHEXCUCRH-GOSISDBHSA-N 435.638 1.651 0 50 IDAA Cc1c(NC(=O)CN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 101277793 LUOLYKBLRRPEAM-CVEARBPZSA-N 428.876 1.941 0 50 IDAA CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2Cl)CC1 170624423 WWZVFGQEVBGIJA-AWEZNQCLSA-N 447.923 1.753 0 50 IDAA Cc1ccc(OC[C@@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)cc1C 222005301 MRCPGNNGRZIBHC-PBHICJAKSA-N 441.532 1.716 0 50 IDAA Cc1ccc(NC(=O)CCNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]23)cc1 229927444 IXNXMPGKKJPONP-HGJKNBTDSA-N 434.489 1.836 0 50 IDAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 245256546 QXBGUBKPPKYLJO-AZUAARDMSA-N 448.566 1.414 0 50 IDAA COCCN1C[C@H](C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)OC(C)(C)C)CC3)CC1=O 408516570 GTDZWXHQHNRHGH-OLZOCXBDSA-N 438.550 1.959 0 50 IDAA O=C1C[C@H](NS(=O)(=O)c2ccc3nc(O)nc(O)c3c2)CN1[C@H]1C[C@@H]1c1ccccc1 462583907 YNVYYXYAOPUHIF-JOQOYGCGSA-N 440.481 1.476 0 50 IDAA COc1cnc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)CCn3cncn3)CC2)c(F)c1 2332239017 UBTHOFHCNVXXFB-SSEXGKCCSA-N 438.485 1.140 0 50 IDAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1ccccc1)CC2 14745076 IEVHFSOECYRIHR-IBGZPJMESA-N 439.560 1.942 0 50 IDAA O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 888088480 BMMJPIJFAFIPGM-WCIQWLHISA-N 438.528 1.399 0 50 IDAA Cc1nnc2n1CCC[C@@H]2NC(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCCn2c(C)nnc21 2325711288 NHAWQZXIXFMVEC-BDXSIMOUSA-N 440.552 1.895 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(C(=O)N4CCCC[C@H]4C4CCNCC4)cc3C2=O)C(=O)N1 2325896661 CXMIBRIWOJWQAN-PMACEKPBSA-N 438.528 1.442 0 50 IDAA CCc1cnoc1C(=O)NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccnc(C(N)=O)c1 2332239603 XEYBJIKHXAZPAT-INIZCTEOSA-N 441.488 1.172 0 50 IDAA COc1cc(C(=O)OCCCNC2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC 2186250 VTQXERVMWASECI-UHFFFAOYSA-N 434.470 1.998 0 50 IDAA Cc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 2708682 VFAKRQBBMZMZJW-MRXNPFEDSA-N 433.511 1.646 0 50 IDAA O=C(NCCc1nnc2n1CCN(Cc1ccc(OCCO)cc1)CC2)c1cccnc1 12040086 NVVRUCAONVOBPT-UHFFFAOYSA-N 436.516 1.075 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1cnn(C)c1C 17102238 STRMRUGWNFZFDG-DMVFFGLYSA-N 438.509 1.459 0 50 IDAA O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1 20103219 BAUDZAFXQQCIAE-QFIPXVFZSA-N 449.555 1.160 0 50 IDAA COc1cccc([C@]2(CC(=O)N3CCN(CCO)CC3)CC(=O)N(C3CCCC3)C2=O)c1 20452690 HKMMGGIYLHDIBP-DEOSSOPVSA-N 443.544 1.161 0 50 IDAA COc1ccccc1N(CC(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O 67621894 OFWAFVAXAHNKPD-UHFFFAOYSA-N 432.546 1.852 0 50 IDAA COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1C 67622339 KNZRUKOUJRFCJI-UHFFFAOYSA-N 428.518 1.799 0 50 IDAA O=C1CC[C@@H](N2Cc3c(NCC(=O)N4CC[C@H](c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325897072 NWBLYSCMUSATDP-LAUBAEHRSA-N 446.507 1.876 0 50 IDAA O=C(Cn1cncn1)N=[S@@]1(=O)CCCN(C(=O)c2cccc([C@@H]3CCOC3)c2)CC1 2332239036 UMUUZSSCYSMHIO-VPTFNQTCSA-N 431.518 1.323 0 50 IDAA COc1cccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccccc2)c1 785267 MSGJOPLAXKDUND-UHFFFAOYSA-N 431.514 1.614 0 50 IDAA COc1cccc([C@@]2(CC(=O)N3CCC[C@@H](OC)C3)CC(=O)N(CCN(C)C)C2=O)c1 11911505 KSHJFJQANMGBSR-AUSIDOKSSA-N 431.533 1.281 0 50 IDAA CSc1ccc(CC(=O)N2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)cc1 12003322 PFVUIYITZNJVRV-INIZCTEOSA-N 429.546 1.280 0 50 IDAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1)NCCn1nc(-c2ccccc2)ccc1=O 12074054 PIPCSZRTQVLCBV-JOCHJYFZSA-N 445.523 1.417 0 50 IDAA COc1ccc(CN2CCN(CCO)CC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 19300688 BTIYKQINZCWURQ-HSZRJFAPSA-N 443.588 1.677 0 50 IDAA O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2 206230774 IJTHYXWALQIEOJ-LJQANCHMSA-N 446.467 1.767 0 50 IDAA CC(C)CN1C[C@@H]2CN(C(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CCN2C1=O 225613864 OPNHFHHBIOCXAA-HKARXFIJSA-N 447.580 1.728 0 50 IDAA COCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C1=O 229901887 XXVALQCLLLNFGZ-RDPSFJRHSA-N 434.496 1.649 0 50 IDAA 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]2c1ccco1 247663739 VEAZGPPZOQXRGA-RLHWLBHMSA-N 432.479 1.587 0 50 IDAA CCOC(=O)N1CCC(NC(=O)c2nnn3c2CO[C@H](c2ccc(OC)cc2)C3)CC1 263617890 QFLCEAKLDSQZJX-SFHVURJKSA-N 429.477 1.909 0 50 IDAA COc1ccc(NC(=O)c2ncnc3sccc23)cc1S(=O)(=O)N1CCOCC1 1354081158 QPAQWRGAJDYMAC-UHFFFAOYSA-N 434.499 1.973 0 50 IDAA Cc1c(S(N)(=O)=O)c(CNC(=O)Nc2nc3c(s2)C[C@H](C(C)C)CC3)nn1C 1875338562 BXKJFOYKDMXODZ-LLVKDONJSA-N 426.568 1.915 0 50 IDAA CCC(CC)(NC(=O)c1cc(OC)cc(C(=O)O)n1)c1cn(C[C@H](O)C(F)(F)F)nn1 1875353897 KEAYKMCBBRDMIJ-AWEZNQCLSA-N 445.398 1.748 0 50 IDAA Cc1cn2nc(C(=O)NC[C@@H]3[C@@H](C4CC4)CCN3c3ncnc4cnccc34)cc2c(=O)[nH]1 1875359729 OCXBHJAHUOEPOB-FOIQADDNSA-N 444.499 1.704 0 50 IDAA COc1ccc(CN2CCN(C(=O)c3cc4c(=O)[nH]c(C)cn4n3)CC2)c(OC)c1OC 206645548 UYHDETJUEGICDM-UHFFFAOYSA-N 441.488 1.315 0 50 IDAA CCCCn1c(N)c(N(C)C(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)C2)c(=O)[nH]c1=O 229495958 XCTBDAMNTWAMOW-QKPAOTATSA-N 433.553 1.555 0 50 IDAA O=C(Nc1cccc(C(=O)Nc2ccc(-n3cnnc3)cc2)c1)N[C@H]1CCS(=O)(=O)C1 888088697 MMJXDLHONQGQLV-KRWDZBQOSA-N 440.485 1.828 0 50 IDAA CC[C@H](C(=O)N1CCC2(CC[C@H](CNC(=O)c3ccn4nccc4n3)OC2)CC1)N(C)C 1875353512 VWZACZJZUHGYMI-IEBWSBKVSA-N 442.564 1.587 0 50 IDAA Cn1cc(C(C)(C)NC(=O)COCCCn2cc(-c3cccc(F)c3C(=O)O)nn2)cn1 1875355304 GPXCWQRQTGNRID-UHFFFAOYSA-N 444.467 1.974 0 50 IDAA O=C(NCc1nc[nH]n1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1ccncc1)C2 2100473544 QZNCMALSKMEANB-ZWCUEREDSA-N 425.537 1.214 0 50 IDAA O=C(COc1ccccc1)NC[C@@H]1CCN(C(=O)CN2CSCC2=O)CCC1(F)F 2325827006 RPVGPXPMSQALAZ-HNNXBMFYSA-N 441.500 1.588 0 50 IDAA COc1ccccc1[C@@]1(CC(=O)N2CCN(Cc3ccccn3)CC2)CC(=O)N(C)C1=O 15006421 ZGOAKRVJVMYKDG-DEOSSOPVSA-N 436.512 1.451 0 50 IDAA CC(C)NC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)nn1 19853863 ZBHJCHQYOMLLRM-MRXNPFEDSA-N 428.518 1.990 0 50 IDAA CCN(CCn1cccn1)Cc1ccc(OC)cc1OC[C@@H](O)CN1CCN(C)CC1 20255582 YGBYOQRRTHSYDB-NRFANRHFSA-N 431.581 1.401 0 50 IDAA CCN1CCN(C2CCN(C(=O)C[C@H]3C(=O)NCCN3Cc3ccccc3F)CC2)CC1 20773769 XPZSXAKGGBSYNI-QFIPXVFZSA-N 445.583 1.145 0 50 IDAA COc1cccc(CNC(=O)CNC(=O)CSc2nc3ccccc3c3nnnn23)c1 170621852 DVLYARIZXJZBDS-UHFFFAOYSA-N 437.485 1.206 0 50 IDAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C)O[C@@H](C)C3)C2)cc1 244852631 UVZSKYMVEDYOFL-JYJNAYRXSA-N 439.534 1.901 0 50 IDAA Cc1nc(O)cc(C(=O)N2CC[C@H]([C@H]3CCCN3C(=O)c3cnc4c(c3)OCCN4)C2)n1 1875359368 BHDWUHIUFLDAJI-WMLDXEAASA-N 438.488 1.457 0 50 IDAA C[C@H]1C[C@@H](C)CN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1 4876180 NQWHUIQXBYUFSI-KDURUIRLSA-N 426.561 1.992 0 50 IDAA O=C1CCCN1CCCN1C[C@H](C(=O)N2CCN(Cc3cccc(F)c3)CC2)CCC1=O 19720662 IBCBGPVARROLFZ-HXUWFJFHSA-N 444.551 1.721 0 50 IDAA C[C@]1(C2CCN(C(=O)Cc3ccccc3F)CC2)NC(=O)N(CCN2CCOCC2)C1=O 19741246 VOHVFZZOJIAQIH-HSZRJFAPSA-N 446.523 1.250 0 50 IDAA CCC[C@H](C)NS(=O)(=O)c1ccc(NC[C@H]2CCCN2c2cc(NC)ncn2)nc1 462819141 WZFWRYHBJNLEAO-JKSUJKDBSA-N 433.582 2.461 0 50 IDAA COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N[C@H](C)CCN(C)C)cs2)cc1 1875303843 PVCZGMVQRJMOGU-CYBMUJFWSA-N 426.564 1.951 0 50 IDAA C[C@]1(C(=O)N[C@H](CN=c2ccc3nnnn3[nH]2)c2ccc3ccccc3c2)CCC(=O)NC1 1875389085 AZAWPVXFXSRQSP-JPYJTQIMSA-N 444.499 1.280 0 50 IDAA C[C@@H](NS(=O)(=O)c1cncc(Br)c1Cl)[C@H](CCC(=O)O)C(=O)O 2325870184 MDKGPUTUUVSFBM-RQJHMYQMSA-N 429.676 1.730 0 50 IDAA CCCNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncnc3[nH]cnc13)C2 2356137031 OXNFTSNCORUHFX-DRSNIGMVSA-N 427.553 1.577 0 50 IDAA COC(=O)c1ccc(OC[C@H](O)CN(CCO)C[C@H](O)Cn2ccc3ccccc32)cc1 8685260 QNUHZILWONFXCK-LEWJYISDSA-N 442.512 1.523 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@H]1c1cccs1 13960148 TYSSGPLQBILRDR-FVLHSZHDSA-N 428.539 1.902 0 50 IDAA C[C@]1(NC(=O)c2cccnc2)CC2(CCN(C(=O)c3cnc(N)s3)CC2)OC[C@@H]1O 1772707519 WAWPQUMAICEBEW-KXBFYZLASA-N 431.518 1.065 0 50 IDAA CN1C(=O)CCCN(C(=O)c2ccncc2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875240294 PVVTWJROMJUYQE-QGZVFWFLSA-N 438.532 1.187 0 50 IDAA COc1cc(-c2noc(CN=c3ccn(CCN4CCNC4=O)[nH]3)n2)cc(OC)c1OC 1875351262 PKTAFYCATOJYAK-UHFFFAOYSA-N 443.464 1.018 0 50 IDAA O=C(N[C@@H]1CC[C@H]2CCN(c3nc(O)c4c[nH]nc4n3)[C@H]1C2)c1ccc2c(c1)C(=O)NCC2 1875360615 JPTJWKVTUVBDSU-RZAIGCCYSA-N 447.499 1.522 0 50 IDAA O=C(COc1ccccc1)NC[C@H]1CCN(C(=O)CN2CSCC2=O)CCC1(F)F 2325827007 RPVGPXPMSQALAZ-OAHLLOKOSA-N 441.500 1.588 0 50 IDAA CC1=C(C(=O)N2CCC[S@](=O)(=NC(=O)c3cc(C)on3)CC2)[C@@H](C)n2ncnc2N1C 2332238701 ILESVXAAZVPFFY-JKGBWWFKSA-N 447.521 1.400 0 50 IDAA COc1ccc(CCNC(=O)Cn2cnc3sc(C(N)=O)c(C)c3c2=O)cc1OC 8717616 MEOWWXXKJXSHOM-UHFFFAOYSA-N 430.486 1.241 0 50 IDAA CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCc1ccc(OC)cc1)C2 14537718 CFXQXAXAPVTKGL-LJQANCHMSA-N 425.577 1.989 0 50 IDAA COc1ccc(CCN2C(=O)[C@@H](CC(=O)N[C@H](CO)Cc3ccccc3)N=C2O)cc1 252570433 WTCJKKKDUOSBGS-AZUAARDMSA-N 425.485 1.472 0 50 IDAA COc1ccc(-c2cc3n(n2)[C@H](NCCc2ccc(S(N)(=O)=O)cc2)CNC3=O)cc1 263619094 WVXQEWIWPKBQLX-FQEVSTJZSA-N 441.513 1.280 0 50 IDAA CC1(C)NC(=O)N(CC(=O)N[C@H]2CCCC[C@H]2CNC(=O)c2ncccc2Cl)C1=O 1875334621 XEHUXNUGMNYAIH-JSGCOSHPSA-N 435.912 1.470 0 50 IDAA Cc1cnc(O)n1-c1ccc([C@@H](C)NC(=O)C(=O)N=c2ncn(Cc3ccccc3)[nH]2)cc1 2325734276 SWTUQPCPWSBEBL-MRXNPFEDSA-N 445.483 1.764 0 50 IDAA O=C(O)CN(CCc1ccccc1)C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325896440 YNMXQFUSHIPHMX-IBGZPJMESA-N 449.463 1.217 0 50 IDAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(Cl)cnn3CC)C2)c(C)n1 2808192 APSZIBPOHQJUQS-CQSZACIVSA-N 442.973 1.798 0 50 IDAA CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(C(=O)c1ccccc1N(C)C)CC2 11787188 CNDJUVMQKOYJPC-SFHVURJKSA-N 434.566 1.289 0 50 IDAA CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1 11878444 BTLKWOJHXCJCIL-DEOSSOPVSA-N 441.528 1.892 0 50 IDAA COC(=O)C1CCN(Cc2ccc(OC[C@@H](O)CN3CCSCC3)c(OC)c2)CC1 12075225 SVBRCWDIBUBLDM-IBGZPJMESA-N 438.590 1.869 0 50 IDAA O=C(O)c1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 100041733 ZDKJHAGENDGFJN-SFHVURJKSA-N 437.452 1.563 0 50 IDAA Cc1cccc(NC(=O)[C@H](C)NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c1 248376877 DXEGUBZOOFITMD-NFJROIKOSA-N 434.489 1.835 0 50 IDAA O=C(CC[C@H]1N=C(O)N(Cc2ccccc2)C1=O)N1CCN(CCc2ccccn2)CC1 252538103 MREGAIBSUBSRFS-OAQYLSRUSA-N 435.528 1.874 0 50 IDAA O=C1c2ccccc2C(=O)N1CCOCCS(=O)(=O)NCC1(c2ccccc2)CC1 253428843 LFPORXFVLOAOOR-UHFFFAOYSA-N 428.510 1.950 0 50 IDAA Cc1ccnc(C2CCN(C(=O)c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)n1 2325895640 FXCKCLAIEUSEDG-LJQANCHMSA-N 447.495 1.566 0 50 IDAA COc1ccc(S(=O)(=O)Nc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)s1 2325896449 YQIGMTPQBJCPRE-ZDUSSCGKSA-N 435.483 1.319 0 50 IDAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)CN3CCOC3=O)C2)c(OC)c1 12228406 XRTNQFQKBRSBAZ-INIZCTEOSA-N 433.505 1.791 0 50 IDAA Cc1cnc(C)c(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3Cc3ccc(C)o3)CC2)n1 19884698 OHXWGIVSTGRNJI-LJQANCHMSA-N 426.521 1.034 0 50 IDAA CCCCC[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](O)CO 64857598 NWKPOVHSHWJQNI-OBXFWJFGSA-N 428.566 1.855 0 50 IDAA in-vitro Cc1cc(C(=O)N2C[C@H](NC(=O)CC[C@H]3NC(=O)NC3=O)C3(CCOCC3)C2)sc1C 1875334543 TXSSPNKGIAESQQ-ZBFHGGJFSA-N 448.545 1.091 0 50 IDAA CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)c1nccs1 2325887157 WNPDSCRFENURHP-VFNWGFHPSA-N 426.498 1.959 0 50 IDAA COc1cc2c(cc1OC)C1(CCN(C(=O)C[C@@H]3C(=O)N(C)C(=O)N3C)CC1)OCC2 2356135151 RHWJIANILFWCOG-MRXNPFEDSA-N 431.489 1.377 0 50 IDAA CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(-c2nonc2N)nc2ccccc21 12412336 BNIRIRYPMKEQII-MRXNPFEDSA-N 434.456 1.959 0 50 IDAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2C 12427949 VFRPMDFECPVFJB-UHFFFAOYSA-N 426.404 1.537 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2c(C)n[nH]c2C)c1OC 12702868 BICMSGDSPSGTHC-IBGZPJMESA-N 443.548 1.435 0 50 IDAA COc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(=O)O)c5ccccc54)c(=O)n3n2)cc1 16805237 UUGTXURTVYXFJU-MSUUIHNZSA-N 434.433 1.176 0 50 IDAA Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C 19831439 NNDLQUNPGWRSDZ-UHFFFAOYSA-N 444.557 1.365 0 50 IDAA CN1CCN(C(=O)c2ccc(NC(=O)c3cccc(N(C)S(C)(=O)=O)c3)cc2)CC1 65362685 OLGPSZZPTDVIGD-UHFFFAOYSA-N 430.530 1.722 0 50 IDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)n1 72119121 SGFFQKNITKYFKG-UHFFFAOYSA-N 444.967 1.918 0 50 IDAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1 252693614 FGJHHMJVTCZYHE-FPCVCCKLSA-N 425.526 1.898 0 50 IDAA biogenic COc1cccc2c1OCC(C(=O)N(CC(F)F)C1CCN(S(C)(=O)=O)CC1)=C2 253392123 RLAYYCFHHFTKHS-UHFFFAOYSA-N 430.473 1.989 0 50 IDAA CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(-c3nc[nH]n3)cc2F)c1 253424705 JVMNKKJSPUUENQ-UHFFFAOYSA-N 425.467 1.662 0 50 IDAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1c(O)nc2ccccc2c1=O 409413139 DKZSICJNZLBYGL-FXAWDEMLSA-N 428.533 1.842 0 50 IDAA biogenic Cc1cc(C(=O)NC23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)cc(S(N)(=O)=O)c1C 670446559 UZQHFYFSNCTQHF-JNKARSBBSA-N 430.534 1.415 0 50 IDAA C[C@H](C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1)N1C(=O)c2ccccc2C1=O 2694807 FXWXEKHQQGXDTJ-SECBINFHSA-N 430.467 1.567 0 50 IDAA O=C1NCCN(CCc2ccccc2)[C@H]1CC(=O)N1CCN(Cc2cccc(F)c2)CC1 12073072 BYZUJVOJGZAONN-QHCPKHFHSA-N 438.547 1.903 0 50 IDAA CO[C@@H]1CN(Cc2cc3c(cc2Cl)OCO3)CC(=O)N(CCCN2CCCC2=O)C1 14533718 PYDQBSUJUOXXKM-MRXNPFEDSA-N 437.924 1.740 0 50 IDAA COc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3cc(C(=O)N4CCCC4)nn3)C2)cc1 15002593 MATPPBFVMBXIKG-INIZCTEOSA-N 433.534 1.624 0 50 IDAA CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 19643042 GUTYIZPFXARXOI-GOSISDBHSA-N 447.605 1.511 0 50 IDAA COc1ccc(CN2CCN(C3CCCC3)CC2)cc1OC[C@@H](O)CN1CCN(C)CC1 22925995 SSZXUIDWYJSZCG-QHCPKHFHSA-N 446.636 1.743 0 50 IDAA CC1CCN(C(=O)C(=O)NC[C@H](NC(=O)C(=O)N2CCC(C)CC2)C2CCCCC2)CC1 170597861 WMBSGOOSIFWYTC-FQEVSTJZSA-N 448.608 1.685 0 50 IDAA CC1(C)OC(=O)C(=C2[C@@H]3[C@H]4C(=C5C(=O)OC(C)(C)OC5=O)[C@@H]5[C@H]6C[C@H]([C@H]3[C@@H]46)[C@H]25)C(=O)O1 239358430 NGQONMCYYIFSHF-DJOQWLIWSA-N 426.421 1.640 0 50 IDAA CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O 447746994 RTDZOQUUUOLCFP-UZUQRXQVSA-N 428.533 1.939 0 50 IDAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1ccc2c(c1)CCO2 1857679432 LPOGBVLJJGQPAO-NRFANRHFSA-N 427.545 1.701 0 50 IDAA CC(C)(C(N)=O)C(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)CN1Cc2ccccc2C1=O 1875334212 DWPVWSPIUHXFLT-IBGZPJMESA-N 448.523 1.224 0 50 IDAA CS(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccc(I)cc1 1137003 QQKLEOODSOYEGN-ZDUSSCGKSA-N 438.287 1.352 0 50 IDAA O=C(O)CC[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1)C(=O)O 2990726 NQZGEXXWEDHYJR-JKSUJKDBSA-N 442.424 1.191 0 50 IDAA Cn1cc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)c3ccsc3)CC2=O)cn1 14541482 CQDGNDNPZKLVFS-LJQANCHMSA-N 425.514 1.947 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cccc(F)c4F)CN3C2=O)cc1 14733370 XPIGOVUXRRUMGE-KKXDTOCCSA-N 429.423 1.414 0 50 IDAA COC(=O)c1cc(C)nc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)[nH]c(=O)c12 109479839 SKCKCXNLBKRERE-UHFFFAOYSA-N 439.453 1.491 0 50 IDAA O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 245255029 DTLWWGXQJYGKEB-IIAWOOMASA-N 448.994 1.728 0 50 IDAA CCC(=O)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cncn2CC)C1 1857696664 KPCAKLSGHXIPTF-DNVFCKCGSA-N 431.581 1.649 0 50 IDAA O=C(CCCn1cccn1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857738412 GZTNCNXICUJBTC-UHFFFAOYSA-N 426.521 1.502 0 50 IDAA CN1CCCN(C[C@@H]2OCCN(C(=O)C3Cc4ccccc4C3)[C@H]2c2cnn(C)c2)CC1 1857739206 MQCCNFIPOBVEBL-ZEQRLZLVSA-N 437.588 1.741 0 50 IDAA Cn1cc([C@@H](O)C2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c(=O)n(C)c1=O 2325702948 FXCDIFUTAAMYSE-IBGZPJMESA-N 447.499 1.163 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)CC1 660625 XRMYLNIGWHYJML-OAHLLOKOSA-N 427.523 1.541 0 50 IDAA CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 798663 WITDEWLPVFMPRJ-UHFFFAOYSA-N 438.333 1.915 0 50 IDAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(F)c(Cl)c1)c(=O)n2C 12445473 RRYFSQSAKYOZKV-UHFFFAOYSA-N 434.811 1.621 0 50 IDAA CC(=O)Cn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CCc2ccccc2)n(C)c1=O 12518708 WOOXDMLSTBBEMK-UHFFFAOYSA-N 434.500 1.839 0 50 IDAA COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCOCC3)c(C)o2)c1 15944249 VFIUOSVWBBARDH-UHFFFAOYSA-N 437.518 1.022 0 50 IDAA CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1OC 16156649 DRESWGYYJKKFQP-BJMVGYQFSA-N 446.197 1.422 0 50 IDAA O=C1[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(c5ccccn5)C(=O)[C@H]43)[C@H]2C(=O)N1c1ccccn1 240128351 IQFRIXZUBQWFGI-AONCBYLUSA-N 426.432 1.450 0 50 IDAA COC(=O)c1cn(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc2c(=O)[nH]nc1-2 263588114 PHDDBQFCBUAUHR-UHFFFAOYSA-N 430.486 1.490 0 50 IDAA Cn1cc(-c2cs/c(=N/c3ccc4c(c3)OCO4)n2CC2CN(S(C)(=O)=O)C2)cn1 1875263202 ARLWBUFKXCWCHR-XUTLUUPISA-N 447.542 1.803 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC[C@@H]3CC[C@@H](N)C3)c(Br)cc21 2325826092 OIFGIOWAQARYEX-WDEREUQCSA-N 431.356 1.435 0 50 IDAA Cn1ncc(I)c1C(=O)NCCCn1cc(Br)cn1 2774901 NTPOIUIIAOMLMX-UHFFFAOYSA-N 438.067 1.804 0 50 IDAA COCCN1C(=O)C[C@](CC(=O)N(C)CCc2ccccn2)(c2ccccc2OC)C1=O 11782787 NGCUHBJGFCLFRB-XMMPIXPASA-N 439.512 1.825 0 50 IDAA CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 114483165 BGLPECHZZQDNCD-UHFFFAOYSA-N 445.549 1.365 0 50 IDAA in-vitro COC(=O)C[C@H](c1c(O)ncc(C(=O)OC)c1O)c1cc2ccc(OC)cc2n(C)c1=O 253623857 RENMZYQKRWKRLP-ZDUSSCGKSA-N 442.424 1.835 0 50 IDAA biogenic Cc1ccc(N2CCCC2)c(C(=O)NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c1 741206278 XLSYOADHKIVKDO-UHFFFAOYSA-N 431.562 1.912 0 50 IDAA O=C(N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1cc(=O)n(-c2ccccc2)[nH]1 828140791 QSEFODLIWQDPBM-JXHKIWKSSA-N 429.524 1.463 0 50 IDAA Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1 917440111 MZDUAGRZIOWQQY-UHFFFAOYSA-N 425.392 1.944 0 50 IDAA O=S(=O)(c1ccccc1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857736791 WCXKXVZVZZBSBV-UHFFFAOYSA-N 430.530 1.688 0 50 IDAA COCCc1noc(CN2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)n1 1875241209 QQVMGHHHMUGHBA-IBGZPJMESA-N 443.548 1.651 0 50 IDAA COc1cc(C(=O)N2CCC[S@](=O)(=NC(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)cc(OC)c1C 2332238838 NVKBQGBMPAAIRP-BSHNPNKWSA-N 436.530 1.745 0 50 IDAA COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 2876534 XQSILYAZZLYSIS-UHFFFAOYSA-N 447.513 1.670 0 50 IDAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)NCc1ccc(C)cc1)c(=O)n2C 12447711 VXSFIIQLJFRFNJ-UHFFFAOYSA-N 436.468 1.384 0 50 IDAA O=C1CC[C@@H](C(=O)N2CCC(CCn3cccn3)CC2)CN1CCCN1CCOCC1 20781334 SCWYGSCJGSHQLY-OAQYLSRUSA-N 431.581 1.473 0 50 IDAA O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ccnc(N3CCCC3)n2)CC1 91402257 BTJGSXUKFBXNIP-UHFFFAOYSA-N 431.518 1.359 0 50 IDAA CC(C)(CNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)CNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 239025597 BWDKSEMRRGORJK-YYNWCRCSSA-N 434.533 1.739 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)c4c[nH]nc4C4CCC4)ccc3C2=O)C(=O)N1 2325897040 MTEMUEDLTKNYEB-OAHLLOKOSA-N 443.485 1.239 0 50 IDAA COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2COC)(c2cccc(OC)c2)C1=O 12039924 DVNWOGFIVZWSKC-WZONZLPQSA-N 432.517 1.756 0 50 IDAA C[C@H](C(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)NC2=O)CC1)N1CCOCC1 19836982 WDJSUNJHFPRRHP-UZUQRXQVSA-N 428.533 1.157 0 50 IDAA CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 247975344 ZTFCDTCGMMSZJI-RPLLJCPNSA-N 427.457 1.855 0 50 IDAA COC(=O)c1cn(-c2cccc(C3N4CC5(C)CN3CC(C)(C4)C5O)c2)cc2c(=O)[nH]nc1-2 253414737 YJZKZBDEAUJLSD-UHFFFAOYSA-N 449.511 1.469 0 50 IDAA CC[C@@](C)(O)CN(Cc1ccccc1)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1 439319338 BRDHZGYUNRWRAX-JOCHJYFZSA-N 429.521 1.937 0 50 IDAA Cc1csc(S(=O)(=O)N2C[C@H]3CN(Cc4cnn5cccnc45)C[C@]3(CO)C2)c1 1772811489 UUEBJAHRVYWAMQ-VQIMIIECSA-N 433.559 1.214 0 50 IDAA CCCN1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(CCOC)C4=O)CC2)CC1 14886379 CNFCIPQUYBOPFT-UHFFFAOYSA-N 442.560 1.700 0 50 IDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1 65364059 YZYDYGVKBZWXPC-UHFFFAOYSA-N 430.578 1.189 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc1OC 65364087 FRMMRZFOZZEQIT-UHFFFAOYSA-N 447.561 1.913 0 50 IDAA CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@@H](O)CN1CCC(N[C@H]2CCS(=O)(=O)C2)CC1 252487454 YBRVYXFABSNUBU-ZIBCJSCZSA-N 426.623 1.597 0 50 IDAA O=C(Cn1nnnc1CN1CCc2ccccc2C1)N[C@@H]1CCN(Cc2ccccc2)C1 12303962 GNFHJSVLZFTRKB-JOCHJYFZSA-N 431.544 1.622 0 50 IDAA COc1ccccc1C(=O)N1CCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]2C1 14743577 ZZQHSOKFWBKXKC-VQTJNVASSA-N 432.480 1.571 0 50 IDAA COc1ccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)c(C)c1C 14887235 PCTQTDHAQNRWED-HXUWFJFHSA-N 427.549 1.800 0 50 IDAA Cc1ccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 20393037 KKIZUMXLPKYFJA-UHFFFAOYSA-N 429.546 1.215 0 50 IDAA COc1ccc(CNCCn2nc(C)cc2C)cc1OC[C@@H](O)CN1CCN(C)CC1 20774841 ACELVJZVUAHBAC-NRFANRHFSA-N 431.581 1.285 0 50 IDAA COc1ccc(CNC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)cc1 35375545 BJNPCGDAFARKTM-UHFFFAOYSA-N 433.512 1.895 0 50 IDAA COC(=O)C[C@@H]1C(=O)NCCN1Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12 39359749 IXWRROVMTOYBRT-GOSISDBHSA-N 449.511 1.470 0 50 IDAA Cc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 100584577 VFAKRQBBMZMZJW-INIZCTEOSA-N 433.511 1.646 0 50 IDAA COC(=O)Cn1ncc(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1C 170599134 BCXZLEIRKDOZQP-OAHLLOKOSA-N 436.490 1.074 0 50 IDAA COCCN(C(C)=O)c1nc(COC(=O)Cn2c(=O)nc(O)c3ccccc32)cs1 733816470 PVWCIORLYFUXDI-UHFFFAOYSA-N 432.458 1.301 0 50 IDAA COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)OCc2nc(CC(F)(F)F)no2)C1=O 771429444 MSAQAWUSWRGKTN-QGZVFWFLSA-N 442.350 1.693 0 50 IDAA Cn1c(O)ncc(C(=O)N2CC[C@@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)c1=O 952893203 LKJRAZZLDWPMRY-QGZVFWFLSA-N 436.350 1.277 0 50 IDAA COc1ccc(C2(NC(=O)[C@@H]3CCCCN3Cc3cn(CC(=O)O)nn3)CCC2)cn1 1875355765 PXIVDRLMYYEWEV-KRWDZBQOSA-N 428.493 1.316 0 50 IDAA Cc1ccc(C(=O)N2CCC([S@](C)(=O)=NC(=O)CCn3cnccc3=O)CC2)n1C 2332238537 BMPDTHCRPBHASD-PMERELPUSA-N 433.534 1.210 0 50 IDAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2 1065907 WGOMRPRSZOVJBY-UHFFFAOYSA-N 435.477 1.669 0 50 IDAA CCOC(=O)Cn1c(=O)n(-c2ccccc2OC)c2nc(-c3ccccc3)nc(C(N)=O)c21 8610548 WNVUPICZNADFLQ-UHFFFAOYSA-N 447.451 1.920 0 50 IDAA CCN(C[C@@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 12098586 LHWBNWRYPLNCIH-SBUREZEXSA-N 433.524 1.802 0 50 IDAA O=C1NCCN(C2Cc3ccccc3C2)[C@H]1CC(=O)N1CCC(Oc2cccnc2)CC1 12460220 QXNBLXORVLFPHJ-QHCPKHFHSA-N 434.540 1.809 0 50 IDAA C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)C[C@@H](C)O1 13554325 GCCQPAUKLTVVHL-BETUJISGSA-N 449.914 1.884 0 50 IDAA O=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(F)c4)c3)C[C@@H]12 14542068 BGLPZOLNWYDGOX-BVSLBCMMSA-N 433.487 1.812 0 50 IDAA CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2 14996792 PRZDBCQMKDBPSF-UWJYYQICSA-N 441.532 1.915 0 50 IDAA Cc1nn(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(CC(C)C)cc2)CC1 19632480 LPFMTOGAWPUHDV-UHFFFAOYSA-N 440.591 1.622 0 50 IDAA O=C1CC[C@H](OC(=O)C2(S(=O)(=O)c3ccc(Br)cc3)CCCC2)C(=O)N1 798586778 RAMAANRMYXCMLO-ZDUSSCGKSA-N 444.303 1.884 0 50 IDAA O=S(=O)(N1CCOCC1)N1CCN(Cc2ccccc2OCCCn2ccnc2)CC1 828388736 BGNSBXOLBRVGPE-UHFFFAOYSA-N 449.577 1.047 0 50 IDAA COc1ccc(-c2nn(CN3CCC[C@@H](CNS(C)(=O)=O)C3)c(=S)n2C)cc1 917466612 LQDBHOFBDLUPNC-AWEZNQCLSA-N 425.580 1.845 0 50 IDAA O=C([C@H](c1cccnc1)N1CCCC1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 952979902 ITAIYJVIYKJKAW-FQEVSTJZSA-N 435.594 1.484 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2ccc(C(N)=O)cc2)C1 1857682425 KGYBIHJHQOQYND-ZFGGDYGUSA-N 428.577 1.615 0 50 IDAA COc1ccc(OC)c(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1 19800450 PMGDWXGFGWOHCU-UHFFFAOYSA-N 447.557 1.982 0 50 IDAA COc1cccc(CNC(=O)Cn2ccn3nc(-c4ccccc4)c(CO)c3c2=O)c1OC 169752533 AMRZHWOSSHKEBF-UHFFFAOYSA-N 448.479 1.989 0 50 IDAA O=C(CS(=O)(=O)CCCc1ccccc1)N1CCC[C@@H](N2CCCS2(=O)=O)C1 225716027 NTZKIZAEBWSRBM-GOSISDBHSA-N 428.576 1.061 0 50 IDAA CS[C@H]1CN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1N1CCCC1 253370905 XTJIQSKEPABWEI-MSOLQXFVSA-N 437.587 1.514 0 50 IDAA C[C@H](NC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)c1cc2n(n1)CCCC2 2325896189 SPFXJZJNVOETEB-DJJJIMSYSA-N 435.484 1.471 0 50 IDAA O=C(NC[C@H]1CC2(CCC2)CN1C(=O)[C@@H]1CCc2nn[nH]c2C1)c1cn2cccnc2n1 2332239567 NQXWWFOZBUQLTL-HUUCEWRRSA-N 434.504 1.154 0 50 IDAA CCC(=O)N[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl 8690333 FHQZNPSCHRBBFD-SNVBAGLBSA-N 433.770 1.843 0 50 IDAA CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CCN(C(=O)c1ccccc1N(C)C)CC2 11787186 CNDJUVMQKOYJPC-GOSISDBHSA-N 434.566 1.289 0 50 IDAA CC(C)N1CCC(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 17095091 LPYDHVKSWZKYRV-UHFFFAOYSA-N 426.608 1.867 0 50 IDAA CC(=O)N1CCN(S(=O)(=O)c2cnn(-c3ncc(C(F)(F)F)cc3Cl)c2)CC1 263639682 DIFVBUZFKLOWHR-UHFFFAOYSA-N 437.831 1.792 0 50 IDAA COC(=O)N1CCC([C@H](C)NCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)CC1 776809539 FFQHDPCSYGEXRH-KBPBESRZSA-N 438.550 1.068 0 50 IDAA O=C(Nc1n[nH]c(-c2cc3ccccc3o2)n1)C1CCN(c2cncc3nnnn23)CC1 1875262974 JZWIFDVGXFUQNV-UHFFFAOYSA-N 430.432 1.906 0 50 IDAA CO[C@@H]1CN(CCCN2CCCC2=O)C(=O)CN(C(=O)c2ccc(F)cc2Cl)C1 14539975 QNJASRRAZGKLAV-OAHLLOKOSA-N 425.888 1.791 0 50 IDAA Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCN(Cc1c(F)cccc1F)C2 14541670 PTCMMOGEUZGVRU-UHFFFAOYSA-N 433.503 1.709 0 50 IDAA O=CN[C@@H](N1CCN([C@@H](NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl 19364239 RROQIUMZODEXOR-OCAPTIKFSA-N 434.966 1.489 0 50 IDAA biogenic,in-vitro COc1ccc(OC)c(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1 19812912 WCMXQQAIVDPCIJ-UHFFFAOYSA-N 433.530 1.673 0 50 IDAA C[C@@H](C(=O)N1CCC([C@]2(CCc3ccccc3)NC(=O)NC2=O)CC1)N1CCOCC1 19836988 WDJSUNJHFPRRHP-SBUREZEXSA-N 428.533 1.157 0 50 IDAA Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc([S@](=O)C(F)(F)F)cc1 38469892 QWKYIPKCLAUFCM-SSEXGKCCSA-N 441.387 1.953 0 50 IDAA in-vitro CCOC(=O)C1=CN(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)N=C1C 169780797 OHAVXGHWSKJOTK-UHFFFAOYSA-N 448.270 1.995 0 50 IDAA COc1ccc(CN2C(=O)[C@@H](CCC(=O)N[C@H](CO)c3ccccc3)N=C2O)cc1OC 252571284 XRHKKAFHXWAIGY-QZTJIDSGSA-N 441.484 1.959 0 50 IDAA COC(=O)c1cn([C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc2c(O)nnc1-2 409415306 ABMCQJCBTALKFU-MCIONIFRSA-N 437.456 1.244 0 50 IDAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CNC[C@@H]1NC(=O)CC2 1772713173 BSCMDWVHBHAECL-RXVVDRJESA-N 425.485 1.172 0 50 IDAA CCOC(=O)c1ccnc(Sc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)n1 2325901147 VUYJYSCWAREEEF-CQSZACIVSA-N 440.437 1.206 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CC[C@@H](c5cnccn5)C4)ccc3C2=O)C(=O)N1 2325901530 JXIKDMGLYHXXQE-ACJLOTCBSA-N 434.456 1.259 0 50 IDAA CN1C[C@@H](C(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)CC2CC2)CCO3)CC1=O 2332238309 KNRLFSCCEWHZPS-NRNNJECPSA-N 425.551 1.087 0 50 IDAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3ncc[nH]3)CC2)C1=O 14743650 JPESVEKZVYUFEM-UHFFFAOYSA-N 441.532 1.906 0 50 IDAA O=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2C1)c1cnn(-c2ccccc2)c1C(F)(F)F 14750546 VLDAPNFPAMQVIN-RCBQFDQVSA-N 447.417 1.595 0 50 IDAA CCc1nn(C)c(NC(=O)C[C@@H]2COc3ccc(C(=O)N4CCOCC4)cc3N2C)c1C 1529197574 SDJLJJHBOOYVEK-QGZVFWFLSA-N 441.532 1.989 0 50 IDAA CN(C)c1ccc(-c2ccnc(N3CCCN(S(=O)(=O)N4CCOCC4)CC3)n2)cc1 2356137224 SRFGZJWTWJGDHR-UHFFFAOYSA-N 446.577 1.299 0 50 IDAA O=C1CCCN1CCCN1C[C@H](C(=O)N2CCCN(Cc3ccncc3)CC2)CCC1=O 20599766 CUVJRNYNJFGHPV-OAQYLSRUSA-N 441.576 1.367 0 50 IDAA CC[C@H](C)[C@H](CO)NC(=O)CC[C@@H]1N=C(O)N(CCc2ccc(OC)c(OC)c2)C1=O 252536235 HXIRDDSEBDDGHL-XIRDDKMYSA-N 435.521 1.675 0 50 IDAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(CC2CC2)CC1 253430433 WKNCCKIVSCLQAL-QGZVFWFLSA-N 427.954 1.284 0 50 IDAA COC(=O)c1cn(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc2c(=O)[nH]nc1-2 263586201 RFUGEPDPXVZEAD-AWEZNQCLSA-N 426.429 1.429 0 50 IDAA biogenic N=c1ccc(C(=O)N2CCC[C@@](O)(CN3CCC(OCc4cccnc4)CC3)C2)c[nH]1 1857723178 VVMZSNDCBZMWAW-HSZRJFAPSA-N 425.533 1.537 0 50 IDAA NCCc1ccc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cc1 1857725641 HAQGODXWLRBUIP-UHFFFAOYSA-N 437.544 1.640 0 50 IDAA NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2cc(Cl)ccc2C(=O)O1 2325860892 YHXRFWABEWNONJ-MSOLQXFVSA-N 443.887 1.141 0 50 IDAA COc1cc(C(=O)N=[S@@]2(=O)CCCN(C(=O)[C@@H]3CC(=O)N(C)C3)CC2)ccc1Cl 2332238150 ASPWLCGJEKGVFN-IZPCHGGPSA-N 441.937 1.667 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2cccc(CNCCc3cnccn3)c2)CC1 11879819 ROUKPMXPFZQBRY-NRFANRHFSA-N 428.533 1.434 0 50 IDAA C[C@@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 17000360 OTZQJKOBLUTZHS-MRXNPFEDSA-N 427.457 1.277 0 50 IDAA CC(C)CCn1nc(C(=O)N2CCOCC2)c2c1CCN(C(=O)c1n[nH]c3c1CCC3)C2 20201362 VTBSWMNEIQSCKG-UHFFFAOYSA-N 440.548 1.812 0 50 IDAA CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)NCCc3nnc(S)o3)cc(C(C)C)nc21 170600544 IUSVISICASCUAW-UHFFFAOYSA-N 432.506 1.508 0 50 IDAA COC(=O)c1ccccc1N(C)C(=O)COC(=O)[C@](C)(O)CN1Cc2ccccc2C1=O 225664122 FXIPGHHKGOTEOK-HSZRJFAPSA-N 440.452 1.386 0 50 IDAA Nc1cccc(OCc2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)c1 1875355981 JACUQYMIFGIPBK-LJQANCHMSA-N 432.440 1.190 0 50 IDAA NC(=O)C1(C(=O)N[C@H]2CN(C(=O)c3cccc(-n4ccnn4)c3)CC3(CCC3)C2)CCC1 1875359220 YGLPFNLKAFAHOQ-QGZVFWFLSA-N 436.516 1.424 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC[C@H]3CC[C@H](N)C3)c(Br)cc21 2325826090 OIFGIOWAQARYEX-MNOVXSKESA-N 431.356 1.435 0 50 IDAA NC(=O)[C@H](NC(=O)[C@@H]1CC[C@@H](n2cc(CNC(=O)c3ccccc3)nn2)C1)c1ccccc1 2325851303 VXISZMYJGJKTQW-HMXCVIKNSA-N 446.511 1.892 0 50 IDAA O=C1CC[C@@H](N2Cc3c(C(=O)NC4(C(=O)O)CCCCCC4)cccc3C2=O)C(=O)N1 2325896582 AHUQNFCWFMZKJQ-MRXNPFEDSA-N 427.457 1.355 0 50 IDAA C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 11882478 LRIDYHXNJJWBRQ-INIZCTEOSA-N 425.489 1.792 0 50 IDAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(F)cc2)cc1 16217236 YXSRMCVRPVXEAG-UHFFFAOYSA-N 449.504 1.754 0 50 IDAA CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC(C)(C)N1CCOCC1)C2 23353908 UIRFBEHGNQSLQZ-QGZVFWFLSA-N 435.638 1.650 0 50 IDAA COc1ccc(CCN2C(=O)N[C@H](CC(=O)NC3CC(C)(C)NC(C)(C)C3)C2=O)cc1 206239768 QGWBGKKALNBJSA-GOSISDBHSA-N 430.549 1.974 0 50 IDAA O=C(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 238901757 MLQZGIPLWFHGLW-XYDVIZCASA-N 443.506 1.389 0 50 IDAA CC[C@H]1CN2CCC[C@H]2CN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 239760868 CIFQGUKLIULJCB-PMACEKPBSA-N 434.606 1.387 0 50 IDAA O=C(Cc1ccc(N2CCC(NCCN3CCOCC3)CC2)cc1)N1CCC(O)CC1 299779287 RHMFZUGKPHVUAP-UHFFFAOYSA-N 430.593 1.103 0 50 IDAA CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O 447746991 RTDZOQUUUOLCFP-GAJHUEQPSA-N 428.533 1.939 0 50 IDAA Cc1ccccc1S(=O)(=O)N1C[C@@H]2CN(C(=O)c3cnsc3)C[C@]2(CN(C)C)C1 1772811281 SSBPZNKTHZXTKB-FXAWDEMLSA-N 434.587 1.776 0 50 IDAA Cc1nc(C)n(CC(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)n1 1875241774 GVOYGHOGMBOQDV-FQEVSTJZSA-N 440.548 1.314 0 50 IDAA C[S@](=O)C1(CNC(=O)c2ccc(S(=O)(=O)NC(=O)c3ccc(F)cc3)o2)CCC1 1875324541 CHAYWCOMQXLXIF-NDEPHWFRSA-N 442.490 1.568 0 50 IDAA O=C1CC[C@H](N2Cc3c(NS(=O)(=O)c4cccc5c4OCC5)cccc3C2=O)C(=O)N1 2325896088 QTYAXXVGWHTRBA-INIZCTEOSA-N 441.465 1.183 0 50 IDAA COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)cc1OC 11997481 OZUPFMQBXVKHCC-INIZCTEOSA-N 443.548 1.957 0 50 IDAA C[C@H]1CN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)CCN1C 20599209 KRVIOXVTIXKQKF-DFBJGRDBSA-N 434.540 1.874 0 50 IDAA O=C(O)[C@@H]1Cc2cc(I)c(O)c(I)c2CN1 85223727 FGHLNNQVWGFFNZ-ZETCQYMHSA-N 444.994 1.700 0 50 IDAA C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc2c(c1)OCCO2 249697102 UHEIRMRCKHGZAA-WMHQRMGPSA-N 428.441 1.668 0 50 IDAA CCN1CCN(CCOc2ccc(CN3CCC[C@@H](C(=O)N4CCOCC4)C3)cc2)CC1 823116383 NNQJTYZZODXZRI-HSZRJFAPSA-N 444.620 1.774 0 50 IDAA CCCNC(=O)CN1CCN(C(=O)N2CC(=O)Nc3cc(Br)ccc32)CC1 2325747438 GPKQLOKYUXLHCJ-UHFFFAOYSA-N 438.326 1.471 0 50 IDAA CCN1C[C@H](C(=O)N2CCCCC[C@H](NC(=O)[C@H]3CCC[C@H](C(N)=O)C3)C2)CCC1=O 2325863963 BEUCCZMUPOLACP-OKYOBFRVSA-N 434.581 1.424 0 50 IDAA Cc1cccc(N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccccc2)c1 864194 YBYVSYKPGPTCIQ-QGZVFWFLSA-N 431.514 1.882 0 50 IDAA Cc1cccc(N(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccccc2)c1 864196 YBYVSYKPGPTCIQ-KRWDZBQOSA-N 431.514 1.882 0 50 IDAA COc1ccc(S(=O)(=O)N2CCOCC2)cc1N(C)S(=O)(=O)c1ccccc1 4199875 OAXFTRFKKZNKHH-UHFFFAOYSA-N 426.516 1.541 0 50 IDAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CN3CCNC(=O)C3(C)C)cc2)CC1 11715714 ZOKPLMVJCYLVEK-IBGZPJMESA-N 433.549 1.022 0 50 IDAA COC(=O)[C@H](C)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)N1CCOCC1 12383373 BGMDJXVXRCLPGC-KMUNFCNLSA-N 426.263 1.736 0 50 IDAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)[C@@H]3CCOC3)C2)c1 14532863 QVBOMUHOFKVQFS-DENIHFKCSA-N 439.512 1.883 0 50 IDAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2nccn2C)C1 14542225 OUUVVCOHYNANBR-HBMCJLEFSA-N 440.592 1.933 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(C(=O)c4ccc(Cl)cc4)CCN3C2=O)cc1 14743922 LSNPEERETDSSMU-RBUKOAKNSA-N 427.888 1.743 0 50 IDAA O=C(NCCSc1ncn[nH]1)c1coc(CN2CCN(c3ccccc3F)CC2)n1 14979056 AHYHTPAZGNJNLR-UHFFFAOYSA-N 431.497 1.776 0 50 IDAA NC(=O)C1=NO[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)C1 170605988 HRYQGJQUSUNLDL-WMZOPIPTSA-N 428.876 1.428 0 50 IDAA CCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2CN2CC[C@@H](O)C2)c1=O 782055206 DNMRMKMFUCLLCP-LJQANCHMSA-N 436.512 1.066 0 50 IDAA O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 14535555 AFFRPPNARNOYTD-FCHUYYIVSA-N 433.487 1.765 0 50 IDAA C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1=O 14542832 NIMNGGSKRPYURY-YSGRDPCXSA-N 425.460 1.582 0 50 IDAA COC(=O)[C@@H](N)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2 15722216 WAVIIAKQONVPGL-HNNXBMFYSA-N 440.566 1.409 0 50 IDAA in-vitro CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12 245226788 KXOOYMPHUPMNSA-ZOZBEKFXSA-N 449.799 1.304 0 50 IDAA C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 252019042 XKLVJEDXEYQMDS-HDMWKYBNSA-N 432.480 1.434 0 50 IDAA Cc1ccn(CCC(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)n1 1857719263 HQIKIFQVFSEHOL-UHFFFAOYSA-N 426.521 1.420 0 50 IDAA C[C@@]1(n2nc(CS(C)(=O)=O)nc2-c2ccc(OCCF)cc2)CCS(=O)(=O)C1 1875340491 DNINRPYZZOPICI-QGZVFWFLSA-N 431.511 1.372 0 50 IDAA C[C@]1(c2cccc(C(=O)N3CCC[C@@H]3Cc3cn(-c4cccnc4)nn3)c2)NC(=O)NC1=O 1875360824 MEAXVGPRAUFZJK-WZONZLPQSA-N 445.483 1.564 0 50 IDAA O=C(O)CC[C@@H](NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)C(=O)O 2989680 XKJQNQDSTLBSBS-VGVSSDJJSA-N 440.408 1.620 0 50 IDAA COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@H](O)CN1CCSCC1 11819987 JIRZNFIOGJFEHQ-QGZVFWFLSA-N 432.590 1.985 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC2CCOCC2)c1OC 12297958 WNRZWOQUAYCHFH-LJQANCHMSA-N 433.549 1.669 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2cccc(CNCCCN3CCOCC3)c2)CC1 12708373 RZVQKRNIALYIMZ-JOCHJYFZSA-N 449.592 1.123 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CNCCn3nc(C)cc3C)cc2OC)CC1 20999332 MHKNYXAOFJRAOJ-JOCHJYFZSA-N 445.608 1.676 0 50 IDAA CCOC(=O)N1CCC(NC(=O)c2nnn3c2CO[C@@H](c2ccc(OC)cc2)C3)CC1 263617889 QFLCEAKLDSQZJX-GOSISDBHSA-N 429.477 1.909 0 50 IDAA COc1cc(CN2CCN(c3ncccn3)CC2)ccc1OCC(=O)N1CCOCC1 505869467 YAYOHEZCFAWSNB-UHFFFAOYSA-N 427.505 1.045 0 50 IDAA C[C@H](c1ccccc1)[C@@H](O)CNC(=O)C(=O)N=c1cc2n([nH]1)CCN(Cc1ccccc1)C2 1875351421 VUVAWUJPXJIGLH-GCJKJVERSA-N 447.539 1.540 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCc5ccccc5[C@H]4C(=O)O)ccc3C2=O)C(=O)N1 2325895483 BKIYSRVIMFUGBI-ICSRJNTNSA-N 447.447 1.272 0 50 IDAA Cn1cc(C(=O)N[C@@H]2CCOC3(CCS(=O)(=NC(=O)c4ccc(F)cn4)CC3)C2)cn1 2332238164 CBURABPKVISRLM-BJZWPQBYSA-N 449.508 1.704 0 50 IDAA CC1(N2C(=O)c3ccccc3C2=O)COCCOCCOCCOCCOCCOC1 4577022 DCDWKJINUAUVCM-UHFFFAOYSA-N 437.489 1.155 0 50 IDAA COc1cc(CNCCCn2nc(C)cc2C)ccc1OC[C@H](O)CN1CCOCC1 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1.954 0 50 IDAA biogenic CNC(=O)[C@@H]1CCCN1CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 225515889 XIBAYAZWWRYLCC-INIZCTEOSA-N 438.550 1.019 0 50 IDAA Cc1cc(C(=O)NC2CCN(C(=O)N[C@H]3CCN(c4c(F)cccc4F)C3=O)CC2)no1 1340230056 QVSLZEOVOWPIJQ-INIZCTEOSA-N 447.442 1.971 0 50 IDAA O=C(N[C@@H]1CC[C@H]2CCN(C(=O)c3ccc4c(c3)CCNC4=O)[C@H]1C2)c1cccc(O)n1 1875358716 HDHCXRLGCVLAOY-QMIHWGKISA-N 434.496 1.886 0 50 IDAA C[C@H](Oc1cccnc1)C(=O)N[C@@H]1CCCN(C(=O)c2cnn(-c3nccs3)c2)C1 2325826820 NHEQFINMBSVEAS-GOEBONIOSA-N 426.502 1.912 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)NCc4cnn(-c5ccccc5)c4)ccc3C2=O)C(=O)N1 2325896216 UCCXDOHRALLUGD-FQEVSTJZSA-N 443.463 1.563 0 50 IDAA COCC(=O)N[C@@H](c1nnc2n1CCN(Cc1ccc(OC)cc1OC)CC2)C(C)C 12099953 WPYBJPOLGSNCDQ-OAQYLSRUSA-N 431.537 1.813 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2ccncc2C)cc1OC 20599890 BOAJZNMUVLILTB-IBGZPJMESA-N 426.517 1.756 0 50 IDAA Cc1cccc(NC(=O)[C@H](C)NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]23)c1 248376876 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Cc1c(C)[n+]([O-])c([C@H](c2cccc(OC(F)F)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C 409415456 KFUPDMMZPSLGQB-CQSZACIVSA-N 436.415 1.675 0 50 IDAA C[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(C)(C)CN(C)C 461687951 JRRZONIARLZAMT-OAHLLOKOSA-N 437.610 1.849 0 50 IDAA CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(N3CCc4ccccc43)CC2)c1 499687914 YSJXSQGVJRELPW-UHFFFAOYSA-N 435.571 1.811 0 50 IDAA Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-n2cnnn2)c1 762998938 XTAAKQQAQZPPBE-UHFFFAOYSA-N 436.291 1.781 0 50 IDAA COC(=O)Cn1cc(CN2CC[C@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)nn1 952893452 MKVQPUQKKKELBX-KRWDZBQOSA-N 437.382 1.602 0 50 IDAA Cc1nnc([C@H](NC(=O)C(=O)N=c2ccn(Cc3ccccn3)[nH]2)c2ccccc2)n1C 1875261342 CYYSYASQWOCEMI-LJQANCHMSA-N 430.472 1.030 0 50 IDAA C[C@H](Oc1cccnc1)C(=O)N[C@H]1CCCN(C(=O)c2cnn(-c3nccs3)c2)C1 2325826821 NHEQFINMBSVEAS-HOCLYGCPSA-N 426.502 1.912 0 50 IDAA COCCCn1cc(C(=O)N(C)[C@@H]2CCN(C(=O)[C@@H]3CCCN3c3cnccn3)C2)cn1 2325829717 QMXIQFJZVNAPLG-MOPGFXCFSA-N 441.536 1.052 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)OC[C@H]4Cc5ccccc5O4)cc3C2=O)C(=O)N1 2325887121 VKSAKJYCKSWTSN-MJGOQNOKSA-N 449.463 1.678 0 50 IDAA N[C@]1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C1 2325897299 UCGNGABFZWKFMC-NTKDMRAZSA-N 432.480 1.148 0 50 IDAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3nonc3C)CC2)cc1 12149924 GBXKLZXLUDYIMN-NRFANRHFSA-N 441.532 1.843 0 50 IDAA O=C(c1ccc2c(c1)OCO2)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1 20785601 AMCMYUWZHNOVHP-WOJBJXKFSA-N 427.476 1.952 0 50 IDAA Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 33318407 IQYXASVPDCCGPA-UHFFFAOYSA-N 431.562 1.749 0 50 IDAA CCOC(=O)C(CCCCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)C(=O)OCC 39242549 AQWXRDXJAJAWRK-UHFFFAOYSA-N 432.473 1.844 0 50 IDAA COc1cccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCOCC4)n3)CC2)c1 82230271 KUBUQMRMCUEVRB-UHFFFAOYSA-N 433.534 1.141 0 50 IDAA CN(C)CCCNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O 2049513394 OHRNRRMWUQQQNJ-MRXNPFEDSA-N 438.484 1.719 0 50 IDAA CNC(=O)N(C)c1ccc(NC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325896259 VEQOSKYRDDTAFX-SFHVURJKSA-N 449.467 1.476 0 50 IDAA CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCCn3ccnc3)c2)CC1 11664216 JYXQVVJQFPBADG-UHFFFAOYSA-N 435.550 1.353 0 50 IDAA CCCN1CCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CCN(C)C)C2=O)CC1 23214247 NMPNNHLDTSHYAD-QHCPKHFHSA-N 432.540 1.328 0 50 IDAA COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)N(C)CCc1cnn(C)c1 55153030 BDGVHYADAFEPMH-IEJURRBGSA-N 425.533 1.334 0 50 IDAA CCOc1ccc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1 72117824 GUVCXNODEJQYQY-UHFFFAOYSA-N 425.537 1.981 0 50 IDAA CN1CCN(S(=O)(=O)c2cc(C(=O)NCCCN3CCCC3)ccc2Cl)CC1 72139282 QIJUVAYKTBIYNY-UHFFFAOYSA-N 428.986 1.492 0 50 IDAA COc1ccc(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1OC 82230702 JDQFSDASOUMZKA-UHFFFAOYSA-N 426.521 1.208 0 50 IDAA CCOC(=O)c1cnc(NS(=O)(=O)c2ccccc2S(=O)(=O)N2CCCC2)n1C 170617355 XECIYZJUBBAGLM-UHFFFAOYSA-N 442.519 1.182 0 50 IDAA COc1ccc(CCNC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccncc4)C[C@@]34C=C[C@H]2O4)cc1OC 252694777 PXEJCMCVHDBDIB-DYZUWXGSSA-N 449.507 1.740 0 50 IDAA Cc1nc(CN2CC3(CCN(Cc4ccc(C(=O)N(C)C)o4)CC3)OCCC2=O)no1 1704330407 IOBJJVYKFPHSRZ-UHFFFAOYSA-N 431.493 1.457 0 50 IDAA O=C(NCc1cccc(O)c1)[C@H](CO)NS(=O)(=O)c1ccc(Br)cc1 1875322252 NGAZZLUQGABZSE-HNNXBMFYSA-N 429.292 1.110 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)Nc4ccccc4N4CCOC4=O)ccc3C2=O)C(=O)N1 2325886948 OXMKZNXCGSZRBR-GOSISDBHSA-N 448.435 1.657 0 50 IDAA CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2)c1nccs1 2325887155 WNPDSCRFENURHP-BTYIYWSLSA-N 426.498 1.959 0 50 IDAA Cc1cc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)C[C@@H]3CCCS3(=O)=O)CC2)on1 2332238503 BALAAOVELPADCD-PGGUUEOZSA-N 431.536 1.179 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(C(=O)c4cccc(F)c4F)CCN3C2=O)cc1 14749671 LREARZUUHQHFBQ-ZWKOTPCHSA-N 429.423 1.368 0 50 IDAA O=C(c1cccs1)[C@@H]1CCCN(C(=O)CCCn2nnnc2CN2CCOCC2)C1 19744527 ASSSMZHQRQNYTO-MRXNPFEDSA-N 432.550 1.469 0 50 IDAA COc1cc(OC)cc(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1 82230451 DDBMLSRTFBDCPE-UHFFFAOYSA-N 426.521 1.208 0 50 IDAA CCOC(=O)N1CCN(S(=O)(=O)c2oc(-c3ccc(C)cc3)nc2C(=O)OC)CC1 823241525 GYGKKAATIHQFLC-UHFFFAOYSA-N 437.474 1.899 0 50 IDAA O=C(CCCc1nc(O)c2ccccc2n1)NCC[C@@H]1NC(=O)c2ccccc2NC1=O 1775942446 NTQRDEDNHCBHJG-SFHVURJKSA-N 433.468 1.915 0 50 IDAA CC1(C)NC(=O)N(CC(=O)N[C@@H]2CCCC[C@H]2CNC(=O)c2ncccc2Cl)C1=O 1875334620 XEHUXNUGMNYAIH-GXTWGEPZSA-N 435.912 1.470 0 50 IDAA O=C(O)C[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)c1ccccc1 2325897020 MNJAOJBVSBNLNQ-ZWKOTPCHSA-N 435.436 1.393 0 50 IDAA O=C1CC[C@@H](N2Cc3c(NCC(=O)N4CC[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1 2325897369 VHWDODNMQNVSEE-VQTJNVASSA-N 432.480 1.833 0 50 IDAA CCN1CCCC[C@@H]1C(=O)N1CC(=O)N(CCC(=O)OC)C[C@H](OCc2ccncc2)C1 14542325 SCFNHEYYWHYDJK-VQTJNVASSA-N 446.548 1.075 0 50 IDAA Cc1n[nH]c(SCCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1 55053582 PEMHVCVOBIOEFS-OAHLLOKOSA-N 440.932 1.505 0 50 IDAA COC(=O)c1cc(S(=O)(=O)N(C)c2cccnn2)ccc1I 170609214 NBKFGPBRFITZEO-UHFFFAOYSA-N 433.227 1.693 0 50 IDAA Cc1ccc(NC(=O)CN2CCSCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1 170616723 WBRGUSSYLNEAND-MRXNPFEDSA-N 427.592 1.782 0 50 IDAA O=C(NCCN1CCCCC1)[C@H]1COCCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)C1 1857668147 LRWWMBZTVRJTOA-LJQANCHMSA-N 426.521 1.162 0 50 IDAA O=C1CCCN1CCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9562695 PSMKCLINQVIXHN-UHFFFAOYSA-N 426.564 1.006 0 50 IDAA COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2COC)(c2cccc(OC)c2)C1=O 12039934 DVNWOGFIVZWSKC-FDDCHVKYSA-N 432.517 1.756 0 50 IDAA CCOC(=O)[C@@H]1CCCN(C(=O)Cn2cc(NC(=O)Cc3ccccc3OC)cn2)C1 12162012 IQCQXJPARLLPSK-QGZVFWFLSA-N 428.489 1.875 0 50 IDAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc(CO)o1)CC2 15005574 MOJBIGLAPVUOJG-GOSISDBHSA-N 446.500 1.726 0 50 IDAA CCOC(=O)C1CCN(Cc2cccc(OC[C@@H](O)CN3CCN(CC)CC3)c2)CC1 20535147 AMJBBQVULPPKGC-QFIPXVFZSA-N 433.593 1.839 0 50 IDAA CC(C)(C)OC(=O)N1CCC(N(C(=O)Cn2cccn2)[C@H]2CCS(=O)(=O)C2)CC1 170607573 HKJAXQGGGXPLOR-INIZCTEOSA-N 426.539 1.298 0 50 IDAA CCCc1c(C(=O)NCCN2CCOCC2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 299796243 OKURTFHNCWEDEO-UHFFFAOYSA-N 441.528 1.948 0 50 IDAA O=C(N[C@@H]1CC(=O)N([C@@H]2C[C@H]2c2ccccc2)C1)C1CCN(c2ccc3nnnn3n2)CC1 464522408 PZVHIHPNPTXPAM-CEXWTWQISA-N 446.515 1.009 0 50 IDAA O=C(N[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1=O)[C@H]1CCCN1C(=O)Cc1ccccc1 473722298 SFXHPUSGMKEHAE-KCZVDYSFSA-N 449.507 1.763 0 50 IDAA COc1cccc2c1OCCCn1cc(nn1)CCC(=O)N1CCC(CC1)CNC2=O 1704324812 VBVXHYYPDDHVRE-UHFFFAOYSA-N 427.505 1.670 0 50 IDAA Cc1ccc(C(=O)N2CC3(CCC3)C[C@H]2CNC(=O)c2cc3c(=O)[nH]ccn3n2)cc1O 1875359068 SSNUROKKEFEULG-INIZCTEOSA-N 435.484 1.851 0 50 IDAA O=C(NC1CC(NC(=O)c2cnc(OCC3CC3)cn2)C1)c1cnc(OCC2CC2)cn1 2325720477 PVFBUOXRTPXRCF-UHFFFAOYSA-N 438.488 1.535 0 50 IDAA COc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)CNC(C)=O)cc1 3614673 ICPMSEZRJTYYRX-NRFANRHFSA-N 427.457 1.741 0 50 IDAA CS(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1Br 886280 OIUYNECTIOBXTR-UHFFFAOYSA-N 426.292 1.953 0 50 IDAA O=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1 14731574 GKGWIISMKUOYNK-SZMVWBNQSA-N 428.876 1.878 0 50 IDAA CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1cccc(OC)c1)C2 14742696 DFSZRKNKTBTDFE-IBGZPJMESA-N 425.577 1.989 0 50 IDAA Cc1ncsc1CN(Cc1ccccc1)C(=O)CCn1nnnc1CN1CCOCC1 20208851 VFSPOFJOVKVTPL-UHFFFAOYSA-N 441.561 1.889 0 50 IDAA CN(CCC(=O)NC[C@@H]1Cc2cccc(-c3ccccn3)c2O1)[C@H]1CCS(=O)(=O)C1 106727015 IZDKFLKLQRHEQC-ROUUACIJSA-N 429.542 1.677 0 50 IDAA O=C1NCCN(C/C=C/c2ccccc2)[C@@H]1CC(=O)N1CCC(N2CCSCC2)CC1 12714140 MCVBXLBLDUAMMQ-ZMTJCJBESA-N 442.629 1.930 0 50 IDAA CCc1ccnc(C(=O)N2Cc3ccc(CNC(=O)CN4CCC(=O)NC4=O)cc3C2)c1 1875331361 XDAZSBHNNDNUAH-UHFFFAOYSA-N 435.484 1.358 0 50 IDAA Cc1cc(C)n(CCC(=O)N2CCCCNC(=O)C[C@@H]3CCCCN3CCC2)c(=O)n1 2100533145 BUBUAEDMPUJELV-FQEVSTJZSA-N 431.581 1.624 0 50 IDAA CCOC(=O)N1CCN(C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2)CC1 14986979 KPPANAPJGMAGNU-UHFFFAOYSA-N 429.477 1.591 0 50 IDAA CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F 35569892 WMJHGZFQHPCWQZ-GWBBYGMBSA-N 443.428 1.902 0 50 IDAA in-vitro COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)cc1OC 38530845 WBSRFPHXDWBBMA-UHFFFAOYSA-N 433.534 1.605 0 50 IDAA COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C[C@H]5CCCO5)C(=O)[C@@H]24)O3)cc(OC)c1OC 252383351 LQAIALVFPHCXFW-YIDABGLFSA-N 444.484 1.612 0 50 IDAA COc1cccc(-c2ccc(=O)n(CC(=O)N3C[C@@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N3C4)n2)c1 888088438 ZMAACCLUIZANTF-MDKPJZGXSA-N 436.512 1.778 0 50 IDAA Cn1nncc1S(=O)(=O)N1CC[C@@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952891584 AHSNBLQCPINWTO-OAHLLOKOSA-N 446.386 1.899 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)OC[C@@H]4Cc5ccccc5O4)cc3C2=O)C(=O)N1 2325887119 VKSAKJYCKSWTSN-HKUYNNGSSA-N 449.463 1.678 0 50 IDAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccn(Cc4ccccc4F)n3)C2)cn1 2806486 BNSKGFQNJSLLPJ-MRXNPFEDSA-N 446.508 1.843 0 50 IDAA CCc1ccccc1NC(=O)Cn1c(=O)c2c(C(=O)OC)cc(C3CC3)nc2n(C)c1=O 12413583 GQWVHCAGPNVLPT-UHFFFAOYSA-N 436.468 1.960 0 50 IDAA COc1cccc(-c2cc3n(n2)[C@H](NCCc2ccc(S(N)(=O)=O)cc2)CNC3=O)c1 263615011 ADSUPTKBIOBMGH-FQEVSTJZSA-N 441.513 1.280 0 50 IDAA COc1ccc(-c2cnc(CCC(=O)N3CCN(S(=O)(=O)c4cc[nH]n4)CC3)o2)cc1 328591271 ZSDVTQKCLNXKOX-UHFFFAOYSA-N 445.501 1.539 0 50 IDAA C[C@H](NC(=O)CNC(=O)COC(=O)C1CCN(c2ncccn2)CC1)c1ccc(F)cc1 1875265336 VLBXFCRAIRURLL-HNNXBMFYSA-N 443.479 1.369 0 50 IDAA O=C1C[C@H](C(=O)N2CC3(CC3)C[C@H]2CNC(=O)c2cccn3nncc23)Oc2ccccc21 2332239533 FMHOBOVCUISRTE-YCRPNKLZSA-N 445.479 1.874 0 50 IDAA COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CC(C)C 1901197 HYYKXPBICDUUHL-SFHVURJKSA-N 440.378 1.341 0 50 IDAA O=C(c1cn2ccccc2n1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857719661 QVXPDKXQAPOCSI-UHFFFAOYSA-N 434.500 1.787 0 50 IDAA CN1CCCN(C[C@@H]2OCCN(C(=O)c3cc(C4CC4)nn3C)[C@H]2c2cnn(C)c2)CC1 1857720940 REGBATYSDGEDGB-VXKWHMMOSA-N 441.580 1.251 0 50 IDAA Cc1nc(O)cc(C(=O)N2CC[C@@H]([C@H]3CCCN3C(=O)c3cc(O)cc(N)c3C)C2)n1 1875361465 SSGIBOKNVCJFJA-AUUYWEPGSA-N 425.489 1.854 0 50 IDAA COCC(=O)N1CC(CNC(=O)[C@H](c2ccc(Cl)cc2Cl)N2CCOCC2)C1 2325829210 CHJMRWUWJXLWAO-SFHVURJKSA-N 430.332 1.588 0 50 IDAA 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1.806 0 50 IDAA COCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O 2856044 PBAKRLQCXWIGGS-OAHLLOKOSA-N 449.529 1.865 0 50 IDAA COc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1N(C)S(=O)(=O)c1ccccc1 9971445 NBWMTTWNMOQHRO-HNNXBMFYSA-N 440.543 1.978 0 50 IDAA CCOC(=O)[C@@H]1CCCN(Cc2ccc(C(=O)NCCn3nc(C)cc3C)c(=O)[nH]2)C1 15001171 IBYGXMWINQECSK-QGZVFWFLSA-N 429.521 1.393 0 50 IDAA CCOc1ccc(NC(=O)Cn2c(=O)c(-c3noc(CC)n3)c3n(c2=O)CCCC3)cc1 169764942 SEXVCIOSFFNFRD-UHFFFAOYSA-N 439.472 1.996 0 50 IDAA COC(=O)C[C@@]1(NC(=O)C2=NN(c3ccccc3)[C@@H](C(=O)OC(C)(C)C)C2)CCOC1 170596761 KVSJUDUXXFDPIX-VGSWGCGISA-N 431.489 1.801 0 50 IDAA CC(=O)Oc1ccc(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 227057167 MWDJUKCLWRCKSS-XWOARTFESA-N 443.408 1.267 0 50 IDAA C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc2c(c1)OCCO2 249699170 WSRCNHNFYBLVAN-WMHQRMGPSA-N 430.457 1.892 0 50 IDAA Cc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)CCN(C)[C@H]2CCS(=O)(=O)C2)O3)nc1 257371912 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CCN1CCC[C@H]1CNC(=O)C[C@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O 223221365 RUALSOWGHQKWFF-DLBZAZTESA-N 432.521 1.157 0 50 IDAA COc1ccccc1CC(=O)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857699588 UZMNQYYGXHVTAS-NRFANRHFSA-N 429.561 1.703 0 50 IDAA N=c1nncc(-c2cccc(C(=O)OCC(=O)NCc3cccc(N4CCCC4=O)c3)c2)[nH]1 1875352969 HPZNVZVHMNIBCR-UHFFFAOYSA-N 446.467 1.551 0 50 IDAA COC(=O)c1cc(OC)c(S(=O)(=O)Nc2cccc(C3CC(=O)NC(=O)C3)c2)s1 2325898566 LUCMDZAUCSHPDQ-UHFFFAOYSA-N 438.483 1.864 0 50 IDAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 840838 VSTUADXOFOCHGY-UHFFFAOYSA-N 439.515 1.467 0 50 IDAA COc1ccc2sc(SCCCS(=O)(=O)O)[n+](CCCS(=O)(=O)O)c2c1 2831197 MHQKHKBFHOLAMA-UHFFFAOYSA-O 442.582 1.845 0 50 IDAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccco3)CC2)sc(C(N)=O)c1C 23095787 RSAMZDQZXKRXSS-UHFFFAOYSA-N 434.518 1.681 0 50 IDAA O=C(c1cc(F)c(F)cc1Cl)N1C[C@H]2CN(C(=O)C3CCOCC3)C[C@@]2(CO)C1 1772705445 LBSTZXRSRQILGK-XCLFUZPHSA-N 428.863 1.938 0 50 IDAA COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc4n(c3)CCCNC4=O)CC2)cc1 1875341208 KZAPSDUMBWDJAU-UHFFFAOYSA-N 446.529 1.167 0 50 IDAA C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NCc1ccc(CN2CCNCC2)cc1 1875387269 YSUYTRQEVDACIW-DVECYGJZSA-N 436.556 1.524 0 50 IDAA O=C(O)CCC1CCN(C(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325896027 PFHRYDRCCMSCMO-KRWDZBQOSA-N 427.457 1.165 0 50 IDAA Cc1c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1C[C@H]1CCCO1 4314306 LHNWVXLXZFCFOW-QGZVFWFLSA-N 428.537 1.431 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2nc(C)c(C)s2)c1OC 12595635 VJRRSKAHKCOUIL-QGZVFWFLSA-N 446.573 1.827 0 50 IDAA COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)NCCN2CCNC(=O)C2)c1 781406667 QTKRIMPFSUATHQ-NRFANRHFSA-N 426.517 1.372 0 50 IDAA CCS(=O)(=O)CCn1cc(C)c(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)n1 1875356833 UQYQVIIEEGVKCY-KRWDZBQOSA-N 444.513 1.054 0 50 IDAA O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1 1122148 CKGCLFFABAOFFB-UHFFFAOYSA-N 433.505 1.809 0 50 IDAA CCN1CCC(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)c(C)c2)CC1 12431242 WCPHGAMOZPRRIU-OAQYLSRUSA-N 430.593 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C[C@H](c1ccccc1)[C@H](O)CNC(=O)C(=O)N=c1cc2n([nH]1)CCN(Cc1ccccc1)C2 1875351423 VUVAWUJPXJIGLH-XMSQKQJNSA-N 447.539 1.540 0 50 IDAA COCCCn1cc(C(=O)N(C)[C@H]2CCN(C(=O)[C@H]3CCCN3c3cnccn3)C2)cn1 2325829719 QMXIQFJZVNAPLG-RBUKOAKNSA-N 441.536 1.052 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1cccnc1)CC2 14531026 WGQLPJFOHRXVKE-LJQANCHMSA-N 426.565 1.697 0 50 IDAA CSc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N3C2)c1 14744234 VIQCSOOBGKRAPK-SNRMKQJTSA-N 440.525 1.946 0 50 IDAA O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(CN2CCC[C@H](O)C2)[nH]c1=O 14881807 WXDXDUZMPPEVKE-IBGZPJMESA-N 432.565 1.097 0 50 IDAA COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](C)c3nnc4ccccn34)C2=O)cc1 223235691 ILRDIIGDCWALPJ-PBHICJAKSA-N 436.472 1.816 0 50 IDAA CN1CCC(C)(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3Cl)CCO2)CC1 253428509 QLZFOPBXELWFQK-MRXNPFEDSA-N 429.970 1.578 0 50 IDAA CCOC(=O)CCc1c(O)oc2c(CN[C@@]3(C)CCS(=O)(=O)C3)c(=O)ccc-2c1C 334158311 FYMHJINDMAWQOQ-NRFANRHFSA-N 437.514 1.921 0 50 IDAA O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)c1ccc(S(=O)(=O)N2CCCC2)o1 914751567 KHPQQQGGVOQDCJ-SFHVURJKSA-N 433.530 1.695 0 50 IDAA CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)NCc1ccn(-c2c(F)cccc2F)n1 1875253517 MQFNAMUQFNLJIL-AWEZNQCLSA-N 427.477 1.764 0 50 IDAA Nc1c(C(=O)OCC(=O)c2ccc(S(N)(=O)=O)cc2)cnn1-c1cccc(Cl)c1 1875338722 IYXQFFDANXMTIF-UHFFFAOYSA-N 434.861 1.795 0 50 IDAA CO[C@@H](c1nc(-c2nnn(-c3cccc(C)c3)c2C)n(CCS(N)(=O)=O)n1)C1CC1 1875341158 IRAOXQDRNITDIW-QGZVFWFLSA-N 431.522 1.529 0 50 IDAA NC(=O)[C@@H]1CCCN1C(=O)C[C@@H](CC(=O)N1CCC[C@@H]1C(N)=O)c1ccc(Cl)cc1 2325706666 YWJWNENFCYBKQG-XGBSXSJOSA-N 434.924 1.156 0 50 IDAA O=C1CC[C@H](N2Cc3c(NC(=O)Cc4cnn(-c5ccccc5)c4)cccc3C2=O)C(=O)N1 2325896322 WGGGFOFFLUMQGN-FQEVSTJZSA-N 443.463 1.815 0 50 IDAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc(CO)o1)CC2 15005572 MOJBIGLAPVUOJG-SFHVURJKSA-N 446.500 1.726 0 50 IDAA CC(=O)NCc1ccc(S(=O)(=O)N[C@H](C)CS(=O)(=O)c2ccc(C)cc2)s1 476550874 LJAFQBMDCFBNBG-CYBMUJFWSA-N 430.573 1.833 0 50 IDAA Cn1cnc(C(=O)N[C@@]2(C)CC3(CCN(C(=O)Cc4ccsc4)CC3)OC[C@@H]2O)c1 1704339187 DJKIEAMXLGUXEH-PXNSSMCTSA-N 432.546 1.355 0 50 IDAA Cn1ccnc1[C@@]1(CNC(=O)c2ccc(OCC3CCCCC3)cc2)NC(=O)NC1=O 1875328784 MRJYXWVFSNZVFM-JOCHJYFZSA-N 425.489 1.844 0 50 IDAA Cc1nc(NCC(=O)N(C)CC(F)(F)F)cc(=NCC(=O)N(C)CC(F)(F)F)[nH]1 2325741830 RFXFBLXSDVYYLR-UHFFFAOYSA-N 430.353 1.072 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCCc2cccnc2)c(OC)c1 11665309 ZVYMUFKPIPNJNL-HXUWFJFHSA-N 426.517 1.538 0 50 IDAA C/C(Cl)=C\Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 252490643 KYINXFNHBINYNC-CXUHLZMHSA-N 442.951 1.899 0 50 IDAA C[C@H]1Oc2ccc(NC(=O)NCc3ccc(C(=O)N4CCNC(=O)C4)cc3)cc2NC1=O 499600989 SVQWQQQAGXWNCU-CYBMUJFWSA-N 437.456 1.300 0 50 IDAA CS(=O)(=O)c1cccc(C(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)c1 670462313 ALQCKOKNEYQSGZ-STDCAVTESA-N 425.554 1.388 0 50 IDAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cnc(O)nc3O)CC2)c1C 1875260968 OBHREPPBBZRYMY-UHFFFAOYSA-N 448.545 1.839 0 50 IDAA CCn1c(=O)c(=O)n(Cc2c(C)noc2C(C)C)c2cc(S(=O)(=O)N(C)C)ccc21 1875345863 LBJWVXHXYBVWQD-UHFFFAOYSA-N 434.518 1.902 0 50 IDAA COC(=O)C[S@](=O)c1ccc(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 1875356894 XYTHQSZZGAUMOO-DRKIFQHWSA-N 440.477 1.395 0 50 IDAA Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cnn(CC(F)(F)F)c3)C2)cnn1C 2732424 VYLRARYNRSBSFH-LBPRGKRZSA-N 434.444 1.527 0 50 IDAA CO[C@@H]1CCCN(C(=O)c2ccc(OC3CCN(S(=O)(=O)N(C)C)CC3)cc2)C1 12315830 WXOYIOLWFPQEGK-LJQANCHMSA-N 425.551 1.587 0 50 IDAA CCN(CC)C(=O)CO[C@H]1CN(Cc2cnn(C)c2)CC(=O)N(CCc2ccccc2)C1 14531611 INSASHTWUJYKON-QFIPXVFZSA-N 441.576 1.561 0 50 IDAA COc1ccc(C(=O)N2CCN3C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]3C2)cc1 14537000 GNIJXVAABZWKDT-LEWJYISDSA-N 432.480 1.571 0 50 IDAA COc1ccc(CN(C)Cc2nonc2C)cc1OC[C@@H](O)CN1CCCN(C)CC1 19744307 VQVGTDCGDFPWMD-IBGZPJMESA-N 433.553 1.396 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)CC[C@H]1NC(=O)N(Cc2ccc(OC)c(OC)c2)C1=O 223233468 REEHNPYPCPJVNR-IAGOWNOFSA-N 432.521 1.505 0 50 IDAA COCCCn1c(C)cc(O)c([C@@H](CC(=O)OC)c2ccc3c(c2)n(C)c(=O)n3C)c1=O 824396495 RLJZNOKELHZAPT-INIZCTEOSA-N 443.500 1.784 0 50 IDAA biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(Cc4cccnc4)C3)CC2)cc1 825176905 OVRBALGWPXPQLL-IBGZPJMESA-N 442.541 1.272 0 50 IDAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1sc(C)nc1C)CCCNC2=O 1857697037 IHLMSMDZOMKBQB-UHFFFAOYSA-N 446.529 1.539 0 50 IDAA CCc1ccc(OC[C@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 626053 RWWVGPMDWYPIBA-QGZVFWFLSA-N 441.532 1.426 0 50 IDAA Cc1c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cnn1C 2803851 TWBPFPYIWDTPRP-UHFFFAOYSA-N 434.543 1.577 0 50 IDAA COc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1nc(O)c2c(C)c(C)sc2n1 824703950 CPKBZDZWJUWQTE-UHFFFAOYSA-N 436.515 1.642 0 50 IDAA COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)NCCc3csc(N(C)C)n3)cc2)[nH]1 1464729382 DZMWMYZCMREFKI-UHFFFAOYSA-N 429.502 1.376 0 50 IDAA NC(=O)[C@@]1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CCCOC1 1875254005 CUUQRBPWBJDJMW-LJQANCHMSA-N 443.953 1.669 0 50 IDAA Nc1nnc(-c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)s1 2842278 NBNSVFPZTZYWKB-UHFFFAOYSA-N 442.505 1.438 0 50 IDAA CCN(Cc1ccncc1)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1OC 12387820 UGPSVSXIPULBAG-LJQANCHMSA-N 426.517 1.838 0 50 IDAA Cc1cccc2[nH]c(CN(C)C(=O)[C@@H]3CCC(=O)N(CCCN4CCOCC4)C3)nc12 19740935 IVXHBSZRMVRUDW-GOSISDBHSA-N 427.549 1.791 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1C 67601801 NLRXEEFRSMASOM-UHFFFAOYSA-N 428.518 1.799 0 50 IDAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cc(=O)cc(C)o1)C2 1857682578 JUFSQLPFDBOREH-IEGUWTFLSA-N 432.517 1.845 0 50 IDAA CC(C)n1nccc1C(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1 1857720196 IXTVQLRXGDMKEF-SFTDATJTSA-N 429.569 1.417 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(-n4cc(Cn5cnc6ccccc65)nn4)cc3C2=O)C(=O)N1 1875355155 BJBDIXRTFKZBEC-HXUWFJFHSA-N 441.451 1.426 0 50 IDAA CCOC(=O)N1CC[C@H](N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)C1 2356169735 XSHWFCHBGFPKPB-INIZCTEOSA-N 431.537 1.529 0 50 IDAA Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cnn(CC(F)(F)F)c3)C2)cnn1C 2732423 VYLRARYNRSBSFH-GFCCVEGCSA-N 434.444 1.527 0 50 IDAA COc1ccc(CC(=O)NCCn2cc(C(=O)NCc3ccc(F)cc3)nn2)cc1OC 15005207 PZLSEMBQWNMWFY-UHFFFAOYSA-N 441.463 1.723 0 50 IDAA O=C(NC[C@H]1OCCc2ccccc21)c1coc(CN2CCN(c3ncccn3)CC2)n1 19113624 YSWAMVQRYDJLPV-HXUWFJFHSA-N 434.500 1.831 0 50 IDAA Cc1nonc1CN(C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 55107678 SEZJNAYXMMSVOF-MRXNPFEDSA-N 425.411 1.746 0 50 IDAA O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C(=O)O)cc2)C1 222254535 BQQYXYHGBCGOLJ-SUMWQHHRSA-N 430.438 1.329 0 50 IDAA Cc1ccc(N2CC[C@H](C(=O)NCCS(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)C2=O)cc1C 229622667 YZHSELVGBSVPHN-JENIJYKNSA-N 437.562 1.212 0 50 IDAA COc1ccc(C)cc1S(=O)(=O)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3 670468601 QXYGWMJXOLZYBP-PDGCRQIGSA-N 427.570 1.850 0 50 IDAA Cc1nnc(SCC(=O)N2CCc3nc(N(C)C)nc(N4CCC(O)CC4)c3C2)s1 1506430247 ABAWXXPOJQOMEU-UHFFFAOYSA-N 449.606 1.341 0 50 IDAA CN(C[C@@H]1CCCCN1C(=O)c1ccnc2ccsc12)C(=O)CN1C(=O)CCC1=O 1875322457 UEMQVANVQIYAPB-AWEZNQCLSA-N 428.514 1.898 0 50 IDAA O=C1CC[C@H](N2Cc3cc(-n4cc([C@H](O)Cc5ccccc5)nn4)ccc3C2=O)C(=O)N1 1875355410 JORYDCUUMIFFQL-VQTJNVASSA-N 431.452 1.304 0 50 IDAA O=C(NC[C@H]1Cc2ccccc2CN1C(=O)/C=C/c1cn[nH]c1)c1cn2cc[nH]c(=O)c2n1 1875360272 DGDAJDWVOJOTPU-DUMMIQTOSA-N 443.467 1.142 0 50 IDAA CCS(=O)(=O)N(C)c1ccc(N[C@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1 2325827559 KEABIYCFPPZZLS-KRWDZBQOSA-N 431.470 1.915 0 50 IDAA CCOC(=O)c1c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2c1CCCC2 917427 HRLQHVXMCTVHFJ-UHFFFAOYSA-N 445.501 1.189 0 50 IDAA COC(=O)c1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)cc1 1883928 XEMKMVJECJZREN-UHFFFAOYSA-N 427.442 1.556 0 50 IDAA O=C1[C@H]2C3C=CC([C@H]2C(=O)N1c1ccc(O)cc1)[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@@H]31 216047331 NLZXLQPOFRCKRZ-ICDVORIESA-N 430.416 1.825 0 50 IDAA CC(C)(CNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)CNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 239025595 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442.313 1.890 0 50 IDAA O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)N1CC[C@@H](CN2CCOCC2)C1 225808754 IWFSFIOIETVXKS-AWEZNQCLSA-N 435.468 1.164 0 50 IDAA COc1ccc(CCNC(=O)c2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1 886024593 LILSFXNKTQTGLU-GOSISDBHSA-N 431.514 1.976 0 50 IDAA COC(=O)[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 1848443693 QQDSUUXGHQRMET-AUIURHEFSA-N 434.529 1.872 0 50 IDAA C[C@@H](NC(=O)c1cc(Cl)ncc1F)C1(O)CN(C(=O)C(C)(C)OCC(F)(F)F)C1 1875386914 DWBMJDWWPZHVEW-SECBINFHSA-N 441.809 1.923 0 50 IDAA CCOC(=O)c1cnc(S[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)nc1N 100118913 VSWQCNCIVVEKGA-CQSZACIVSA-N 432.458 1.677 0 50 IDAA CC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H]1CCO[C@]2(CCS(=O)(=O)C2)C1 170591887 KDVSOGNZGNIXIC-LVCYWYKZSA-N 437.562 1.363 0 50 IDAA CC(C)(C)OC(=O)N1CCC(N(C(=O)Cn2cccn2)[C@@H]2CCS(=O)(=O)C2)CC1 170607572 HKJAXQGGGXPLOR-MRXNPFEDSA-N 426.539 1.298 0 50 IDAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCC(C)(C)CO)CC2)cc1 299770035 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CCN(Cc1ccncc1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 12301239 PKBIORAGGNTNMD-LJQANCHMSA-N 426.517 1.838 0 50 IDAA CCOC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)c1 12411163 MAVDDBZGHSTYDR-UHFFFAOYSA-N 429.458 1.559 0 50 IDAA Cn1ncc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1C(N)=O 13959778 LVOVWXCZVAOVBB-IMWAJYHESA-N 448.325 1.807 0 50 IDAA COC(=O)CCN1C[C@H](OCc2cccc(OC)c2)CN(C(=O)c2ccco2)CC1=O 14741503 VHUMJJBCEKLIHU-SFHVURJKSA-N 430.457 1.721 0 50 IDAA Cc1cc(C)n(-c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2CCC(C)C)n1 22768302 JGWOTZNSMHEBDU-UHFFFAOYSA-N 443.552 1.078 0 50 IDAA Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc(N2CCCC2)n1 65362081 QBGWJLCUGZSEDC-UHFFFAOYSA-N 445.545 1.667 0 50 IDAA CC(C)c1noc(CCC(=O)N2CCN([C@@H]3CCCN(c4cnn(C)c4)C3=O)CC2)n1 170593257 JMZCCGXXKUXXKP-QGZVFWFLSA-N 429.525 1.199 0 50 IDAA Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCCCO[C@H]2CCCCO2)cc1C 252540387 PIBUITDDZROIMQ-IHPCNDPISA-N 441.546 1.904 0 50 IDAA CCOC(=O)c1cn(CCNS(=O)(=O)c2cc(Br)cnc2Cl)cn1 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Cn1ncc2c1C[C@@H](C(=O)NCCCCCNC(=O)[C@H]1CCc3cnn(C)c3C1)CC2 2325699516 BRSXTYQKAJNIIN-IRXDYDNUSA-N 426.565 1.466 0 50 IDAA N[C@]1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325895506 BWXOUQKMCGNMNM-NTKDMRAZSA-N 432.480 1.148 0 50 IDAA COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CC(C)C 1901198 HYYKXPBICDUUHL-GOSISDBHSA-N 440.378 1.341 0 50 IDAA Cc1ccc(OC2CCN(C(=O)CCCn3nnnc3CN3CCOCC3)CC2)cc1 19794889 UBNSSJNUZKFBLP-UHFFFAOYSA-N 428.537 1.664 0 50 IDAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N5CCNCC5)nnnc4c23)CO1 20518674 ZPBBLXUNZXBWKX-UHFFFAOYSA-N 441.561 1.732 0 50 IDAA COc1ccc(CNCCc2scnc2C)c(OC[C@@H](O)CN2CCN(C)CC2)c1 20877890 LFJUGDNWCPBHHP-IBGZPJMESA-N 434.606 1.780 0 50 IDAA C[C@@H]1CN(S(=O)(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)CC[S@@](=O)C1 225828608 FOTWHRRBPFGJJR-XAPAVIRMSA-N 428.576 1.818 0 50 IDAA CCc1cccnc1C(=O)OCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 767065428 QQLWZOTVXMHAFE-LJQANCHMSA-N 439.468 1.312 0 50 IDAA Cc1ccc(CC(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)C2(C)COC2)CCO3)o1 2332238253 JCECSPWWUGUBST-CCMXZFFHSA-N 438.546 1.989 0 50 IDAA Cc1cc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)C[C@H]3CCCS3(=O)=O)CC2)on1 2332238502 BALAAOVELPADCD-LOKFHWFJSA-N 431.536 1.179 0 50 IDAA COc1cccc(OC[C@@H](O)CNC(=O)Cn2cc(NC(=O)c3ccccc3F)cn2)c1 11783745 ZJVBPPRGRHXKEH-INIZCTEOSA-N 442.447 1.839 0 50 IDAA CCc1cc(CC)n(-c2nc3c(c(=O)n(CC(C)=O)c(=O)n3C)n2Cc2ccccc2)n1 12519233 CTLQZYIHSLBLEE-UHFFFAOYSA-N 434.500 1.845 0 50 IDAA CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@@H]2CCOC2)C1 14744159 HQNDXBPSBXAKOF-NHCUHLMSSA-N 445.560 1.190 0 50 IDAA COc1cc(CNCCc2ncccc2C)ccc1OC[C@@H](O)CN1CCC(O)CC1 15064260 KXMFLKXKNAHLCS-NRFANRHFSA-N 429.561 1.927 0 50 IDAA CS(=O)(=O)c1ncc(CN2CCC(N3CCSCC3)CC2)n1C[C@@H]1CCCO1 20542840 HKZODEWCZFXQAB-SFHVURJKSA-N 428.624 1.479 0 50 IDAA CCOc1cc(C)nc(N2CCN(C(=O)C3=NO[C@H](CNC(=O)OC(C)(C)C)C3)CC2)n1 170608002 QXVSXDNWZSCLLW-HNNXBMFYSA-N 448.524 1.502 0 50 IDAA CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N[C@H](C(=O)OC)c2cncn2C)cc1 225579235 VWMXMXDSIDYCIO-IBGZPJMESA-N 436.534 1.414 0 50 IDAA COc1ccc(-c2cc(-c3nnc(SCCn4nc5ccccn5c4=O)n3N)n[nH]2)cc1 768455045 RCHXLJOTKXAEBL-UHFFFAOYSA-N 449.500 1.659 0 50 IDAA COC(=O)Cn1cc(CN2CC[C@@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)nn1 952893455 MKVQPUQKKKELBX-QGZVFWFLSA-N 437.382 1.602 0 50 IDAA CCCC(=O)N[C@@]1(C)CC2(CCN(CC(=O)Nc3ccc(Cl)cn3)CC2)OC[C@@H]1O 1772701859 PGOPAEHQIFCQSV-JXFKEZNVSA-N 438.956 1.964 0 50 IDAA CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cc1 1875260772 KZFLJSFIDVGYEX-GASCZTMLSA-N 446.529 1.467 0 50 IDAA COCCN(C)c1ccnc(C(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 1875261733 HDFNWRVUJKYERU-UHFFFAOYSA-N 443.523 1.772 0 50 IDAA CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H]1CCN([C@@H](C(=O)O)C(C)C)C1=O 1875262392 LLXBSCGPYUVFAM-YZGWKJHDSA-N 431.533 1.586 0 50 IDAA O=C(Cc1c(O)ncnc1O)NCC[C@H]1c2ccccc2CCN1C(=O)c1ccnc(O)c1 1875360136 ZROKHBDILFTUAX-SFHVURJKSA-N 449.467 1.477 0 50 IDAA C[C@]1(C(=O)N[C@H]2CN(C(=O)c3ccnc4[nH]nnc34)CCc3ccccc32)CCNC(=O)C1 1875360629 JWQKTAGITBMFTO-SBUREZEXSA-N 447.499 1.125 0 50 IDAA O=C(N[C@H](CO)Cc1ccccn1)c1ccc(C(=O)N[C@H](CO)Cc2ccccn2)cc1 2325746214 OYPVEQGTVQCNRR-VXKWHMMOSA-N 434.496 1.143 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(C(=O)Nc4cccc5nc(O)ccc45)ccc3C2=O)C(=O)N1 2325895617 FJBLFTFBCHSKSE-GOSISDBHSA-N 430.420 1.954 0 50 IDAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCC[C@H](CO)C3)cc2Cl)CC1 12583737 ZCNOOBOECACROG-AWEZNQCLSA-N 430.954 1.987 0 50 IDAA COC(=O)C1CCN(C[C@@H](O)COc2cccc(CNCCN3CCCC3=O)c2)CC1 12613105 WDDWIUYFZAWHCH-HXUWFJFHSA-N 433.549 1.023 0 50 IDAA COCc1c(C(=O)NCCN2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 19939082 GAFCRGZRWZNLNT-UHFFFAOYSA-N 448.527 1.636 0 50 IDAA O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCN(CCO)CC1 20785936 CFIAKQYHPNAYMJ-UHFFFAOYSA-N 435.572 1.985 0 50 IDAA O=C1CC[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)CN1CCN1CCOCC1 23339410 OSWRPOQXDDUYQF-SFHVURJKSA-N 434.968 1.559 0 50 IDAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 33318508 ZGNGGXQMVLOFKN-UHFFFAOYSA-N 444.605 1.665 0 50 IDAA O=S(=O)(N1CCOCC1)N1CCN(Cc2cc(CN3CCCCC3)cs2)CC1 828388844 PAGWXSVPWJLMJY-UHFFFAOYSA-N 428.624 1.429 0 50 IDAA Cc1cc(C(=O)NC[C@H]2[C@H]3CN(c4cncc(C(=O)N(C)C)n4)C[C@]34CC[C@H]2O4)c(C)o1 1704344109 OSQJCJUSLPTPPH-UVELEOGVSA-N 439.516 1.802 0 50 IDAA Cc1cc(C)n(CC(=O)N2C[C@@H]3CN(Cc4ccc(Cl)s4)C[C@]3(CO)C2)c(=O)n1 1772814656 LYAMKIFMQFYQER-MGPUTAFESA-N 436.965 1.528 0 50 IDAA COc1ccc(NC(=O)c2cnc(-c3cnccn3)s2)c(N2CCN(C(C)=O)CC2)n1 1875253403 WFWXHSZBLIVFDJ-UHFFFAOYSA-N 439.501 1.925 0 50 IDAA O=C1CC[C@H](N2Cc3cc(-n4cc(COc5cccc(CO)c5)nn4)ccc3C2=O)C(=O)N1 1875355586 NKLPRNUKPMXFRO-FQEVSTJZSA-N 447.451 1.100 0 50 IDAA O=C(NCc1nnc2n1CCN(C(=O)Cc1cccc3ccccc13)CC2)[C@@H]1CCOC1 11871883 NACMMTOAPVIQMV-LJQANCHMSA-N 433.512 1.711 0 50 IDAA O=C(NCc1ccc(N2CCCC2=O)cc1)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1 19740434 OINMFVUWJSHLNQ-HXUWFJFHSA-N 442.560 1.391 0 50 IDAA COCCOC1CCN(C(=O)C[C@H]2C(=O)NCCN2C/C=C/c2ccccc2OC)CC1 55131672 MQMPXGCRKUSVMD-XYASWCNUSA-N 445.560 1.553 0 50 IDAA CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4ccccc4OC)c2=O)CCCC3)no1 169763935 RVOZZRWEZHXDIY-UHFFFAOYSA-N 425.445 1.606 0 50 IDAA Cc1[nH]nc(C(=O)N2CCC[C@H]([C@H]3CCCN(C(=O)CC4=NN(C)C(=O)C4)C3)C2)c1C 1875322399 REZZIRMTOAEAOF-IRXDYDNUSA-N 428.537 1.726 0 50 IDAA CCC[C@@H](C(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)C2(C(F)(F)F)CC2)C1)S(N)(=O)=O 1875333044 WNRIZPZOJSCLSG-MJBXVCDLSA-N 439.500 1.626 0 50 IDAA O=C(N[C@H]1CC[C@H]2CCN(C(=O)c3ccc4c(c3)CCNC4=O)[C@H]1C2)c1cccc(O)n1 1875358715 HDHCXRLGCVLAOY-DCPHZVHLSA-N 434.496 1.886 0 50 IDAA C=CC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)C1 2325889305 JJVDDXJKRGVXCX-INIZCTEOSA-N 425.576 1.622 0 50 IDAA Cc1cn(C)cc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325895686 GRDRQZAITJOOBT-SFHVURJKSA-N 436.468 1.097 0 50 IDAA C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1c(=O)[nH]c2ccccc2c1=O 17112714 JLFDJTZWVFZXQU-HNNXBMFYSA-N 436.468 1.324 0 50 IDAA Cc1n[nH]c(CCNCc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)nc3ccc(Cl)cn23)n1 19789810 LSLBTOQRRFLMES-BETUJISGSA-N 431.928 1.996 0 50 IDAA CSCC[C@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn12 253413909 VZARMXCNNLBOQQ-HOTGVXAUSA-N 438.513 1.781 0 50 IDAA biogenic COc1cc(CNCCc2nc(C)cc(C)n2)ccc1OC[C@H](O)CN1CCC(O)CC1 11661607 UVTCNHXBDBPVHE-OAQYLSRUSA-N 444.576 1.631 0 50 IDAA COc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)cc2F)cc(OC)c1 11933385 UEGCNMZRQRZPIL-OAQYLSRUSA-N 445.491 1.858 0 50 IDAA C[C@@H](c1ccon1)N(C)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 12161281 WQTQCAHZWXJGCE-NYHFZMIOSA-N 430.480 1.982 0 50 IDAA CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(CC(=O)N(CC)CC)CC2 14741111 QTRQJGCTOFPMAN-UHFFFAOYSA-N 427.549 1.916 0 50 IDAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)NC3CCOCC3)c2n1C 14999160 KPEDQVZWTOTCCQ-UHFFFAOYSA-N 437.566 1.899 0 50 IDAA COc1cccc(-c2ccc(=O)n(CC(=O)N3C[C@@H]4C[C@@H](C3)[C@H]3CCCC(=O)N3C4)n2)c1 888088437 ZMAACCLUIZANTF-DJPFJPOOSA-N 436.512 1.778 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ncnc(C)c3C)CC2)o1 952971774 XWYFYBFWTHAGCC-IBGZPJMESA-N 426.521 1.034 0 50 IDAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1nsnc1C)CCCC(=O)NCCO2 1857705780 VLTCHVBFQVHKDP-UHFFFAOYSA-N 431.518 1.316 0 50 IDAA CNC(=O)c1ccc(S(=O)(=O)N2CCc3c(C4CCN(C(C)=O)CC4)cncc32)cc1 1875303000 QQBCMRTWXQYULA-UHFFFAOYSA-N 442.541 1.919 0 50 IDAA Cn1cnc2cc(C(=O)N3CCCCNC(=O)C[C@H]4CCCCN4CCC3)ccc2c1=O 2100533659 DDSCTQBIHXBBLM-LJQANCHMSA-N 439.560 1.920 0 50 IDAA CS(=O)(=O)c1ccc(C(=O)N2CCC[S@@](=O)(=NC(=O)c3csnn3)CC2)s1 2332238929 QAUQTMWVGDXFHR-MHZLTWQESA-N 448.573 1.157 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2Cc1cccc(Br)c1 3876944 MLUFOLLCNYSKJF-UHFFFAOYSA-N 425.264 1.411 0 50 IDAA Cc1nc(N2CCC[C@H]2C(=O)N(C)C[C@H]2COCCO2)nc2cc(S(C)(=O)=O)ccc12 12279869 FUBYSHKORUZKKF-KXBFYZLASA-N 448.545 1.184 0 50 IDAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2cc[nH]n2)CC(=O)N(Cc2ccc(OC)cc2)C1 14747657 XAFZAEKPUZTEPV-OAQYLSRUSA-N 443.548 1.516 0 50 IDAA COc1ccc(OC)c(C(=O)NCCn2cc(C(=O)Nc3ccccc3OC)nn2)c1 14979848 FQUAQQKPKMUAPR-UHFFFAOYSA-N 425.445 1.986 0 50 IDAA COc1ncccc1C(=O)N1CCc2nnc([C@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1 14986817 FIODKAYXKYATGW-MAUKXSAKSA-N 442.520 1.230 0 50 IDAA O=C(NCC1CCCCC1)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 169772508 IZSLEBKBNQVKQO-UHFFFAOYSA-N 447.557 1.996 0 50 IDAA CC[C@@](C)(COc1ncccc1Cl)NC(=O)CCc1nc2c(O)nc(=O)n(C)c2[nH]1 436008781 UZJYUMJRXGDCAG-IBGZPJMESA-N 434.884 1.707 0 50 IDAA CNc1cc(N2CCC[C@H]2CNc2ccc(S(=O)(=O)N3CCCCC3)cn2)ncn1 462813628 BIAYPJOYIBUQDN-INIZCTEOSA-N 431.566 2.169 0 50 IDAA Cc1c(C(=O)O)sc2ncnc(N3CCCN(S(=O)(=O)N4CCCCC4)CC3)c12 1529172534 NQWWZWDXDILSKF-UHFFFAOYSA-N 439.563 1.941 0 50 IDAA O=C(NC1CCN(c2ncccn2)CC1)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2 1857682167 RAXDWQILGPRVDG-KKLQWCBXSA-N 428.581 1.042 0 50 IDAA CNC(=O)c1cn(C[C@H]2CCCN(C(=O)Cc3csc(NC(=O)C(C)(C)C)n3)C2)nn1 1875316317 ILBWJCVDTHUBPY-ZDUSSCGKSA-N 447.565 1.560 0 50 IDAA O=C(CCc1cc[nH]n1)N1CCC[C@@H](N2CCN(C(=O)c3c[nH]nc3C3CC3)CC2)C1 1875330953 JHINCAPEBPTCOK-GOSISDBHSA-N 425.537 1.392 0 50 IDAA O=C1CCCN1Cc1cn(CCC2CN(C(=O)c3cnc(O)c4ccsc34)C2)nn1 1875342593 ZGBWCXLNXRXKFU-UHFFFAOYSA-N 426.502 1.878 0 50 IDAA C[C@@H](Sc1nc(CC(=O)N2CCC[C@@H]2C(=O)Nc2nccs2)cs1)C(N)=O 1875345648 DYGJLPZLSDLTED-MWLCHTKSSA-N 425.561 1.738 0 50 IDAA CC1=C(C(=O)N2CCC[S@@](=O)(=NC(=O)c3cc(C)on3)CC2)[C@H](C)n2ncnc2N1C 2332238702 ILESVXAAZVPFFY-PSKUBERUSA-N 447.521 1.400 0 50 IDAA Cn1c(SCC(=O)Nc2cc(=O)n(C)c(=O)n2C)nnc1C12CC3CC(CC(C3)C1)C2 6552861 ZNUYOWWKFPGCCF-UHFFFAOYSA-N 444.561 1.411 0 50 IDAA aggregator O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(F)c4)c3)C[C@@H]12 14745500 MWFLNVAYOHPAMP-BWAGFHJFSA-N 449.486 1.517 0 50 IDAA COc1ccc([C@H](CC(=O)N[C@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585711 LOHDEIJWLQIHAE-KBPBESRZSA-N 447.440 1.633 0 50 IDAA biogenic CC[C@H](CO)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccn(C(C)C)n3)cc2)CC1 408520967 DCWXDNSZRLTUQY-GOSISDBHSA-N 449.577 1.794 0 50 IDAA Cc1cc(C(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)nn1C 1857696602 IRESDNUJVRYMGX-UHFFFAOYSA-N 433.896 1.153 0 50 IDAA Cc1nnc(-c2ccc(NC(=O)C(=O)N[C@@H]3CCCN(Cc4nccn4C)C3=O)cc2)o1 1875258731 CYXPJLIZWOLGGL-MRXNPFEDSA-N 437.460 1.024 0 50 IDAA Cc1ccccc1[C@@H](C)C(=O)N1CCC[S@@](=O)(=NC(=O)CCn2ncn(C)c2=O)CC1 2332238240 IVNUBFIQSIIELG-INZIPBBXSA-N 447.561 1.311 0 50 IDAA COc1ccc(N2C(=O)C[C@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1 842694 QBDRQNIWBQAPKV-IBGZPJMESA-N 445.497 1.066 0 50 IDAA O=C1c2ccccc2C(=O)N1CCN1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 19228131 REXXZWXXIILZEH-UHFFFAOYSA-N 432.480 1.196 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CNCCc3cnn(C)c3)cc2OC)CC1 19745942 FMHNBUNTEPDBOT-OAQYLSRUSA-N 431.581 1.138 0 50 IDAA O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCCN(Cc3ccncc3)CC2)CCC1=O 20599765 CUVJRNYNJFGHPV-NRFANRHFSA-N 441.576 1.367 0 50 IDAA COC(=O)[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(O)cc1 470672397 VVMHOIFLWOQXNM-XOBRGWDASA-N 426.425 1.547 0 50 IDAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)/C=C/c1cncnc1O)c1cnc2[nH]ccc2n1 1875359672 MGLDHYDPEXOWGE-FAAWYNLUSA-N 433.472 1.668 0 50 IDAA CCCC(=O)N[C@H]1CCOC2(CCS(=O)(=NC(=O)Cn3nnc(C4CC4)n3)CC2)C1 2332238284 KDMGOHNGMBZIOH-RGNYVWFISA-N 438.554 1.173 0 50 IDAA Cn1nncc1C(=O)N=[S@]1(=O)CCCN(C(=O)c2nscc2Br)CC1 2332238668 HFHJMJLHWNUUDX-VWLOTQADSA-N 447.340 1.188 0 50 IDAA CCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8828779 DYKJERXKDLJEJY-SFHVURJKSA-N 438.527 1.314 0 50 IDAA Cc1cnc(C)c(N2CCN(C(=O)C[C@H]3C(=O)NCCN3Cc3ccccc3F)CC2)n1 55131800 RYVSREKBWDJKNX-FQEVSTJZSA-N 440.523 1.272 0 50 IDAA COC(=O)C[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(O)cc(C)n(CC(=O)O)c1=O 217690119 JDWPGYAUJLBQRA-AWEZNQCLSA-N 442.424 1.492 0 50 IDAA biogenic O=C1COc2ccc(S(=O)(=O)NC34C[C@H]5C[C@@H](C3)CC(n3ncnn3)(C5)C4)cc2N1 828290422 BQVQPMHPRSGUMY-NFAYLAGKSA-N 430.490 1.030 0 50 IDAA CS(=O)(=O)N(CC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccnc1)c1cccc(F)c1 952981873 WUEQOUMEMCFSIK-FQEVSTJZSA-N 429.477 1.884 0 50 IDAA O=S(=O)(CCN1C[C@H]2CN(Cc3ccncc3Cl)C[C@]2(CO)C1)c1ccccc1 1772808045 FWVJXJSSYCSYOS-RXVVDRJESA-N 435.977 1.935 0 50 IDAA O=C1NC(=O)C2(CC(NC(=O)[C@H]3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)C2)N1 2325823604 ZEDRNUBBAVZIBK-YNAXMUEKSA-N 425.272 1.455 0 50 IDAA COc1ccccc1NC(=O)c1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C 791273 PPCHNXAPBXGCAL-UHFFFAOYSA-N 442.497 1.886 0 50 IDAA Cc1n[nH]c(CC(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)n1 14531423 AZCAPCQMYKXYQA-LJQANCHMSA-N 426.521 1.640 0 50 IDAA CCn1cc(C(=O)N2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccncc3)C2)cn1 14747871 HQCOSBYMRRPXQN-OAQYLSRUSA-N 441.532 1.594 0 50 IDAA O=C(c1cn(CCN2CCOCC2)nn1)N1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1 19744953 YYCCCBWTQOUTKS-LJQANCHMSA-N 427.484 1.993 0 50 IDAA O=C1CN2C(=O)[C@]3(CCN(CCCO)[C@H]3c3cccc(c3)OCCCN1)c1ccccc12 952865920 VKGMRGYOFWVCPI-UKILVPOCSA-N 435.524 1.999 0 50 IDAA COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H]2CN(Cc3ccncc3)C[C@@]2(CO)C1 1772814368 VKJWYQRZUFMRDA-JXFKEZNVSA-N 437.949 1.859 0 50 IDAA CC(=O)NCCCC(=O)N1CCc2ncn3c2[C@@H]1c1cccc(c1)OCCCNC(=O)C3 1775980555 CQXSUWWKLIHFKV-QFIPXVFZSA-N 439.516 1.172 0 50 IDAA O=C(NCc1ccc2c(c1)OCCCO2)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2 1857691513 OLKPPEIPQNQZSD-JXALWOEJSA-N 429.561 1.945 0 50 IDAA C=CC(=O)N1CCC(C(=O)N2C[C@@H](NC(=O)OC(C)(C)C)[C@H](c3ccnn3C)C2)CC1 1875371617 HBBMPJRNPJTKSY-IAGOWNOFSA-N 431.537 1.664 0 50 IDAA C[C@@H]1C[C@@H](C)CN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1 4876187 NQWHUIQXBYUFSI-RTBURBONSA-N 426.561 1.992 0 50 IDAA Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)c1cc3ccccc3n1C)C2 11785438 DBEJVSHLASBIJF-UHFFFAOYSA-N 441.557 1.976 0 50 IDAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc(F)c(F)c2)cc(OC)c1 12477007 DKZJNZRKGHZPQQ-FQEVSTJZSA-N 433.455 1.989 0 50 IDAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1ccoc1C)CC2 14733383 CNLTYNLELWBMPW-KRWDZBQOSA-N 443.548 1.844 0 50 IDAA CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NC(CO)CO 43771993 IRAOUIWKWHBHDC-GKUWGJHRSA-N 427.582 1.428 0 50 IDAA in-vitro CCOc1ccccc1N1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccoc2)CC1 55307365 NOBKSIXISYHLJM-HXUWFJFHSA-N 426.517 1.718 0 50 IDAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C(=O)O)cc2)c1C 225634779 VRAPKAAOGHZCCU-WCVJEAGWSA-N 433.442 1.685 0 50 IDAA COC(=O)c1cn(-c2ccc([C@](O)(C(=O)OC)C(F)(F)F)cc2)cc2c(=O)[nH]nc1-2 253415058 ZMAYEFMOHJGEMP-KRWDZBQOSA-N 425.319 1.375 0 50 IDAA CCO[C@H](C)c1noc(CN2CCN(C(=O)NCCC(=O)NC3CCCCC3)CC2)n1 465713182 CHBDHZVBHJOHMX-MRXNPFEDSA-N 436.557 1.833 0 50 IDAA CC(=O)N1CCCN(C(=O)CCN2CCCCC2=O)CCNC(=O)C[C@H]1c1ccccc1 952863372 VOXARGBFBROUNL-NRFANRHFSA-N 442.560 1.717 0 50 IDAA O=C1CC[C@H](N2Cc3ccc(C(=O)NC[C@@H](O)c4ccc(Cl)cc4)cc3C2=O)C(=O)N1 2325887186 XIQDQLJZSCRUCY-ZWKOTPCHSA-N 441.871 1.564 0 50 IDAA O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1cccs1 2207708 JMGUMSDHGHZOML-KRWDZBQOSA-N 436.371 1.727 0 50 IDAA Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 2700597 YGOHFPHQIPLOPO-UHFFFAOYSA-N 429.542 1.978 0 50 IDAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1cccs1 13960142 RMJKSYBDSCQGBI-NQUDRAQSSA-N 428.539 1.902 0 50 IDAA CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)Nc2nc(C(=O)OC)ns2)c1 225397961 XZDOXUAKZVFVKF-UHFFFAOYSA-N 434.521 1.156 0 50 IDAA O=C(O)[C@H]1[C@@H](C(=O)O)[C@]2(c3ccccc3)N[C@]1(c1ccccc1)[C@H](C(=O)O)[C@@H]2C(=O)O 252428183 SLHKTTWYLPUJLM-FZMGBCGCSA-N 425.393 1.197 0 50 IDAA COc1cc(C)c(S(=O)(=O)N2CCC(N3CCN(CCO)CC3)CC2)c(C)c1C 952964824 DRANRKPEGDRPBS-UHFFFAOYSA-N 425.595 1.383 0 50 IDAA O=C(Cn1cccn1)Nc1cccc(CNC(=O)NCc2cccnc2-n2cncn2)c1 1875253396 JAKIAYONZAMTLD-UHFFFAOYSA-N 431.460 1.497 0 50 IDAA O=C(c1cc(O)ccc1F)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940193733 UMDAUSHNSMKDAX-UHFFFAOYSA-N 428.464 1.984 0 50 IDAA COc1ccc(-c2c(-c3oc(C)cc(=O)c3O)cnn2[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 2049513447 VUNLLRJZBNCBAP-RDJZCZTQSA-N 432.454 1.523 0 50 IDAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@]4(c5ccccc5)CCOC4)ccc3C2=O)C(=O)N1 2325897115 OUAOBRRTINPVKS-NTKDMRAZSA-N 448.479 1.885 0 50 IDAA COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@]12C(=O)Nc1ccccc12 12446734 YZQHICYAWBCXSS-DEOSSOPVSA-N 444.447 1.574 0 50 IDAA COC(=O)c1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2)cc1 14982482 HCUFASCCLLHMSW-RTWAWAEBSA-N 434.500 1.634 0 50 IDAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OCC(=O)O)cc1Br 16361327 WCBWFSRLHGQYLH-AWEZNQCLSA-N 429.223 1.722 0 50 IDAA CN(C)S(=O)(=O)N1CCN(C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 19908980 WMTZFRIWNRKFRO-HXUWFJFHSA-N 447.557 1.081 0 50 IDAA Cc1ccc(OC2CCN(C(=O)[C@@H]3CCC(=O)N(CCN4CCOCC4)C3)CC2)cc1 23339413 WZQJHVMFMSIDDZ-HXUWFJFHSA-N 429.561 1.936 0 50 IDAA CC(C)(C)OC(=O)N1CCN(S(=O)(=O)NC2=NC(=O)NC2=C(Cl)Cl)CC1 1857800762 LXVUKRRKKRJFBV-UHFFFAOYSA-N 428.298 1.142 0 50 IDAA C[C@@H](NCC(=O)Nc1ccccc1N1CCCC1=O)c1ccc(-n2cc(C(N)=O)nn2)cc1 1875256606 QHMXRBNNLYFCNB-OAHLLOKOSA-N 447.499 1.782 0 50 IDAA CCN(CC)C(=O)Cn1cc(C(=O)N2CCC([C@H](O)CCc3ccccc3)CC2)nn1 12745383 XZYMYRYBEKZVBV-OAQYLSRUSA-N 427.549 1.992 0 50 IDAA COc1ccccc1[C@]1(CC(=O)N2CCN(Cc3ccccn3)CC2)CC(=O)N(C)C1=O 15006423 ZGOAKRVJVMYKDG-XMMPIXPASA-N 436.512 1.451 0 50 IDAA COCCn1c(CN2CCN(c3ncccn3)CC2)cnc1S(=O)(=O)CC(C)(C)C 19720794 RTKXYCSCAOKSDI-UHFFFAOYSA-N 436.582 1.462 0 50 IDAA CN(Cc1cc(-c2ccccc2)no1)C(=O)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 20294823 ROFCFJIHGZRUGX-IBGZPJMESA-N 426.517 1.871 0 50 IDAA C[C@@H](CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1nncn1C 225579067 ZLQSJHOJKGDFMQ-NSHDSACASA-N 430.328 1.166 0 50 IDAA COc1ccc(-n2cnnc2)cc1NC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(C)cc1 952968614 MZYKVXBOEPGSEW-HXUWFJFHSA-N 434.500 1.914 0 50 IDAA CCc1nccn1CCC(=O)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857690512 LPKCGJGDZYJOOX-FQEVSTJZSA-N 431.581 1.301 0 50 IDAA COc1ncccc1C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857717900 DVEBWHMRSYWHBK-UHFFFAOYSA-N 425.489 1.543 0 50 IDAA O=C(C[C@H]1C(=O)NCCN1CCc1ccccc1)NCc1ccc(N2CCCC2=O)cc1 11999909 FBUPAQZBHZEITR-QFIPXVFZSA-N 434.540 1.863 0 50 IDAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2CCCCCN2C)CCO3)CC1 12131399 URUGAWOKNYAXSX-JOCHJYFZSA-N 428.577 1.946 0 50 IDAA CCCS(=O)(=O)c1ncc(CN2CCN(c3ncccn3)CC2)n1C[C@@H]1CCCO1 19221853 PJMCDZQJNNZZTG-SFHVURJKSA-N 434.566 1.358 0 50 IDAA NC(=O)c1ncn(C2CCN(C[C@H](O)COc3ccccc3C(F)(F)F)CC2)c1N 225844971 TVYDZLKVNHYGIW-ZDUSSCGKSA-N 427.427 1.660 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CC[S@](=O)C[C@H]1C 230157676 QHIUIWQFQJNHFO-JWIGPWBQSA-N 427.592 1.561 0 50 IDAA CC[C@H](C)[C@H](CO)NC(=O)CC[C@H]1N=C(O)N(CCc2ccc(OC)c(OC)c2)C1=O 252536233 HXIRDDSEBDDGHL-UAGQMJEPSA-N 435.521 1.675 0 50 IDAA COc1ccc([C@@H](CC(=O)N[C@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585712 LOHDEIJWLQIHAE-KGLIPLIRSA-N 447.440 1.633 0 50 IDAA biogenic Cc1cc(C)nc(N2CCC[C@@H](C(=O)N=c3cc(C)[nH]n3[C@@H]3CCS(=O)(=O)C3)C2)n1 334159206 DRAPEIYAROKVMC-IAGOWNOFSA-N 432.550 1.235 0 50 IDAA O=C(Cc1cccnc1)N1CCC2(CC1)CN(Cc1noc(C3CC3)n1)C(=O)CCO2 1704341203 YMEHCUJWHFUALA-UHFFFAOYSA-N 425.489 1.695 0 50 IDAA COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(C(=O)Oc4ccc(F)cc4)CCN3C2=O)cc1 14741090 ASTZFBCXVJYAJG-RBUKOAKNSA-N 427.432 1.587 0 50 IDAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)c2ccc(C)s2)CC1=O 14749127 MXFRMWBDNRQSCF-QGZVFWFLSA-N 431.514 1.884 0 50 IDAA CCOC(=O)c1c(NC(=O)CN2CCN(S(C)(=O)=O)CC2)sc2c1CC[C@@H](C)C2 15400897 QMRWDQSOCFHNOF-CYBMUJFWSA-N 443.591 1.565 0 50 IDAA CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCc1ccc2c(c1)OCO2 20534277 JBDIJKBQUSFPTP-SFHVURJKSA-N 425.485 1.821 0 50 IDAA CCN1CCN(C[C@@H](O)COc2ccc(CN3CCc4[nH]ncc4C3)cc2OC)CC1 20542969 YLIDNNQTXUBTAR-HXUWFJFHSA-N 429.565 1.354 0 50 IDAA CCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4)nc(C)n3)CC2)cc1 65363496 JMAYZDCGWZQJCS-UHFFFAOYSA-N 428.518 1.880 0 50 IDAA COCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@@H]1CNS(C)(=O)=O 778587660 XWOMXRCJILTOJV-MSOLQXFVSA-N 441.550 1.248 0 50 IDAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCS(=O)(=O)NC(C)C)CCSCC2)o1 1776111947 YXBSLGPAYLBDOF-UHFFFAOYSA-N 432.564 1.253 0 50 IDAA CN(C[C@H]1OCCc2ccccc21)C(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325895789 KAABDBUJWJHWMP-LEWJYISDSA-N 447.491 1.834 0 50 IDAA COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CNCC[C@H]1O2 2356162688 PBMGXJAPGKUZIM-RBUKOAKNSA-N 425.485 1.552 0 50 IDAA COc1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)c(OC)c1 19836341 JMLFECXMVYSTNE-SFHVURJKSA-N 429.521 1.191 0 50 IDAA C[C@](O)(CN1Cc2ccccc2C1=O)c1nc(-c2cccc([C@@]3(C)NC(=O)NC3=O)c2)no1 810287437 SPHIICLYOOYTHB-XZOQPEGZSA-N 447.451 1.655 0 50 IDAA CC(C)(C)C[C@@H]1CN(C(=O)c2sccc2S(=O)(=O)N2CCOCC2)C[C@H]1CO 1875310208 IRFJNVGXYMZLJC-CABCVRRESA-N 430.592 1.886 0 50 IDAA CN(CC(=O)N1CC=C[C@H](NC(=O)[C@H]2Cc3cc(F)ccc3O2)C1)C(=O)c1cccs1 1875328444 RXIIKYYTGKVCIC-FUHWJXTLSA-N 443.500 1.846 0 50 IDAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccc2c(O)nncc2c1)c1cccnn1 1875361578 VZOCRUYHXJAKPS-QGZVFWFLSA-N 448.483 1.567 0 50 IDAA COc1ccc2c(=NCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)[nH]cnc2c1 2325898061 RCDGIJRBMTXNNV-IBGZPJMESA-N 431.452 1.433 0 50 IDAA CCn1cc(Cl)c(C(=O)N2CCC[S@@](=O)(=NC(=O)C3CCN(OC)CC3)CC2)n1 2332238636 GDLKEFTWKPTEPK-LJAQVGFWSA-N 445.973 1.670 0 50 IDAA Cc1ccccc1OC[C@H](O)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 633106 LYNFXWDFSMKACP-GOSISDBHSA-N 449.511 1.808 0 50 IDAA O=C1c2ccccc2C(=O)N1OCCOCCOCCON1C(=O)c2ccccc2C1=O 2065453 JNYGLRRPBKPTFW-UHFFFAOYSA-N 440.408 1.475 0 50 IDAA CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 3991838 ONCDIRFZSBSJNK-UHFFFAOYSA-N 438.462 1.576 0 50 IDAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC[C@H](C(=O)N4CCCC4)C3)C2=O)cc1 4721105 OMSNNICLCCDJLB-PKOBYXMFSA-N 427.501 1.830 0 50 IDAA Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](CNS(=O)(=O)Cc2ccccc2)C1 11842786 REZYCTWSTXAPQQ-GOSISDBHSA-N 440.591 1.557 0 50 IDAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2ccccc2OC)cc(OC)c1 12443301 FHOWOXVDKGTHMF-NRFANRHFSA-N 441.528 1.762 0 50 IDAA COCCn1c(CN2CCNC(=O)C2(C)C)cnc1S(=O)(=O)CC1CCCCC1 15063902 HJNLDSPWUDWXPU-UHFFFAOYSA-N 426.583 1.594 0 50 IDAA O=C(C1CC1)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2cnc[nH]2)C1 1857725674 ICAJABVVHVCEPH-KKLQWCBXSA-N 429.565 1.198 0 50 IDAA CN(CC(=O)N1CC=C[C@H](NC(=O)[C@@H]2Cc3ccccc3O2)C1)C(=O)c1cccs1 1875338539 AZAZLNJMNUBKJA-WMZOPIPTSA-N 425.510 1.707 0 50 IDAA Cc1cc(C(=O)N(C)C[C@@H]2CCCN2C(=O)[C@H]2CCCN2S(C)(=O)=O)c(F)cc1N 1875362904 YGSOZARVWSFEHQ-KBXCAEBGSA-N 440.541 1.203 0 50 IDAA CC[C@H](C(=O)N1C[C@]23CCC[C@@]2(CN(C(=O)c2cnn(C)c2Cl)C3)C1)N1CCCC1=O 2325824784 QBFJYCIPUFXOTI-NPFVIJTESA-N 447.967 1.929 0 50 IDAA COc1cc(C(=O)N=[S@]2(=O)CCCN(C(=O)[C@H]3CC(=O)N(C)C3)CC2)ccc1Cl 2332238152 ASPWLCGJEKGVFN-MMEWPQADSA-N 441.937 1.667 0 50 IDAA CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1 2783516 NGRMHTNKLNULNF-MSOLQXFVSA-N 439.403 1.934 0 50 IDAA COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1 2875377 JNMLPIAWCYODNN-UHFFFAOYSA-N 429.458 1.856 0 50 IDAA O=C(CCn1cnnn1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12570330 BHTGJNXPVHBYML-QHCPKHFHSA-N 438.576 1.950 0 50 IDAA CC1CCN(Cc2nnnn2CCCC(=O)N2CCNC(=O)[C@H]2c2cccc(F)c2)CC1 15064702 YEJBITXMAGQADJ-OAQYLSRUSA-N 443.527 1.524 0 50 IDAA COc1ccc(-n2ccnc2CN2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)cc1 20513428 JSOHQGNFDPSZIA-VXKWHMMOSA-N 434.544 1.643 0 50 IDAA 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CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 1003050 LCWAIOOZNMSNSX-DDYRAIOVSA-N 438.509 1.540 0 50 IDAA COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 2228975 BCWYUYNEIBXTKY-UHFFFAOYSA-N 439.516 1.061 0 50 IDAA COCCN1CCC(CN(C[C@@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3C2=O)CC1 11814603 HEFXCGFICWKVAP-IBGZPJMESA-N 443.544 1.649 0 50 IDAA COc1cccc(C(=O)NCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 20629883 ARTULBRMNGSUQF-UHFFFAOYSA-N 425.485 1.888 0 50 IDAA COc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1 95364955 QBDRQNIWBQAPKV-LJQANCHMSA-N 445.497 1.066 0 50 IDAA COC(=O)C[C@@](C)(NC(=O)c1ccc(F)c(S(=O)(=O)NC2CC2)c1)c1ccncc1 170600781 CTPBXDPKSRIBEX-HXUWFJFHSA-N 435.477 1.870 0 50 IDAA COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CC[C@@](O)(c2nc(C(C)C)no2)C1 253431816 IDXRIDAJKAGZTB-SFHVURJKSA-N 433.856 1.564 0 50 IDAA CC(C)C[C@@H]1NC(=O)c2ccc(cc2)OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952857847 QTULKLHXKYBVEF-BEFAXECRSA-N 442.520 1.026 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)N2CCN(c3ccncc3)CC2)C1 1857703983 YLIBNSFXLFIINE-NMVJMZGASA-N 441.620 1.943 0 50 IDAA CCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cc(=O)n(C)c(=O)n1C 11873081 CKIOHWMCJQICIS-SFHVURJKSA-N 430.524 1.640 0 50 IDAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCNC(=O)C3)c21 12247161 LFTDGJNCGGGHBS-UHFFFAOYSA-N 427.505 1.774 0 50 IDAA O=C(CCCn1nnnc1CN1CCOCC1)NC[C@H](c1ccc(F)cc1)N1CCCC1 14969207 QNAHYDPNPSLUNX-HXUWFJFHSA-N 445.543 1.378 0 50 IDAA COC(=O)C[C@]1(NC(=O)C2=NN(c3ccccc3)[C@@H](C(=O)OC(C)(C)C)C2)CCOC1 170596763 KVSJUDUXXFDPIX-VGOFRKELSA-N 431.489 1.801 0 50 IDAA COc1cccc(CC(=O)N2CCN(C(=O)[C@H]3C[C@H](O)CN3C(=O)OC(C)(C)C)CC2)c1 252490887 LEDACJXULVWTEO-PKOBYXMFSA-N 447.532 1.279 0 50 IDAA COC(=O)CC1(NC(=O)C(=O)Nc2cc(C(=O)N3CCCC3)ccc2OC)CCCC1 328596734 WMYDTSDCAFLHRE-UHFFFAOYSA-N 431.489 1.862 0 50 IDAA O=C(C1=NN2CCCN=C2N1)N1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952894100 PORUABBPAGATPR-GOSISDBHSA-N 433.394 1.747 0 50 IDAA CC(C)(C)n1ncc2c(NCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)ncnc21 2325897716 FVDYXBIMHVTFTD-QGZVFWFLSA-N 447.499 1.954 0 50 IDAA COc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(C(C)=O)c1)CN=3)C(=O)N2 2230986 PPWHINPYJYCEMX-HNENSFHCSA-N 434.477 1.327 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCN3C(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@H]3C2)cc1 14743751 VGSJYAGRLHKNDS-VQTJNVASSA-N 427.526 1.280 0 50 IDAA O=C(NCCc1nc(-c2ccccc2)no1)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1 15063473 KSOFCQAQFDXYEE-LJQANCHMSA-N 441.532 1.356 0 50 IDAA CN1CCN(S(=O)(=O)c2cc(C(=O)NCCCn3ccnc3)ccc2Cl)CC1 72140570 USIBYQNWQJWWHJ-UHFFFAOYSA-N 425.942 1.293 0 50 IDAA COC(=O)[C@@H](CS(=O)(=O)NC[C@@H](c1ccc(C)o1)N1CCOCC1)c1ccccc1 170603700 SOHXCDIRPFKHMN-OALUTQOASA-N 436.530 1.838 0 50 IDAA COc1ccc(CCN2C(=O)N[C@H](CC(=O)NCCn3cnc4ccccc43)C2=O)cc1 206240280 OLCFFXSHJHTFMP-LJQANCHMSA-N 435.484 1.714 0 50 IDAA CCN1CCN(c2ccc(NC(=O)C(=O)N=c3ccn(-c4ccncc4)[nH]3)cc2C)CC1 2325749931 YMBSKZLOHNHGCH-UHFFFAOYSA-N 433.516 1.717 0 50 IDAA CNc1cnc(C(=O)N2CCC3(CCOCC3)[C@H](NC(=O)c3cc(C)cc(C)n3)C2)cn1 2325824813 QTVFTYSHHIDNHD-LJQANCHMSA-N 438.532 1.971 0 50 IDAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)cc1 1116998 APJABCZPNQLZLM-UHFFFAOYSA-N 431.923 1.388 0 50 IDAA Cc1c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1 4314303 LHNWVXLXZFCFOW-KRWDZBQOSA-N 428.537 1.431 0 50 IDAA CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1 5013883 VFDPNHOHBJGHLX-UHFFFAOYSA-N 427.523 1.300 0 50 IDAA C[C@H]1C(=O)N(C)CCN1C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 12073569 SNZGITYGVXRKAY-ZDUSSCGKSA-N 443.953 1.446 0 50 IDAA O=C1C[C@](CC(=O)N2CCC[C@H]2CO)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 12150741 JGMKXNKTKMQBJY-WMZHIEFXSA-N 425.460 1.791 0 50 IDAA NCCCC[C@@H]1NC(=O)[C@H]2CN(Cc3nc(-c4ccc(F)cc4)cs3)CCN2C1=O 14733604 SQEZIRZWBZSPSL-FUHWJXTLSA-N 431.537 1.589 0 50 IDAA CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)CC1 16474809 SXODUDJBJYYTMY-UHFFFAOYSA-N 447.941 1.706 0 50 IDAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](CO)Cc3ccncc3)CC2)cc1 170610155 TWTKFAGZXIMSRM-SFHVURJKSA-N 433.530 1.211 0 50 IDAA COCCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)nnc1N1CCO[C@H](C)C1 252480111 BVUNOBONLZHRGA-MRXNPFEDSA-N 435.550 1.601 0 50 IDAA Cc1c(C(=O)N2CCC(CNC(=O)c3cnn(C)c3)CC2)nnn1Cc1ccc(F)cc1 468947932 LPTNGXOGPHBJJE-UHFFFAOYSA-N 439.495 1.790 0 50 IDAA CN(C)C(=O)C[C@H]1CN2C[C@@H](N=c3nc(C(F)(F)F)c4c([nH]3)CCCC4)C[C@H]2CO1 1857712486 BPKMRFUHXBKBKA-IHRRRGAJSA-N 427.471 1.528 0 50 IDAA COc1ccc(OC)c(C(=O)NCCc2nnc(SCCN3CCOCC3)n2C)c1 15006162 RGLZQLDSLOJWKW-UHFFFAOYSA-N 435.550 1.229 0 50 IDAA COC(=O)C[C@@]1(NC(=O)C2=NN(c3ccccc3)[C@H](C(=O)OC(C)(C)C)C2)CCOC1 170596760 KVSJUDUXXFDPIX-JTSKRJEESA-N 431.489 1.801 0 50 IDAA O=C1CCCN1c1ccc(S(=O)(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1 247903608 LDELONGIPLCKHV-DLBZAZTESA-N 442.559 1.170 0 50 IDAA CN1Cc2ccccc2[C@@H](NC(=O)C(F)(F)CCn2cc(-c3ccc(=N)[nH]c3)nn2)C1=O 1875340815 TYOVUXOFKWTOJR-GOSISDBHSA-N 441.442 1.608 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCC(C)(C)[C@@H]3CN)c(Br)cc21 2325825617 XCTNUWUVEXMYCO-HNNXBMFYSA-N 445.383 1.778 0 50 IDAA N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1n[nH]c2c(F)c(F)ccc12 68207669 LIPWZZYFIVYJSI-MRVPVSSYSA-N 429.353 1.754 0 50 IDAA in-vivo CN(CC(=O)NC[C@H](c1c(F)cccc1Cl)N1CCCC1)[C@@H]1CCS(=O)(=O)C1 170614604 KRJBVVJCMRLVKJ-RHSMWYFYSA-N 431.961 1.851 0 50 IDAA Cc1ccc(-c2n[nH]c(C)n2)c(NC(=O)CN2CCN(c3nccn4cnnc34)[C@H](C)C2)c1 441048713 GSAOFRATLJKHOM-OAHLLOKOSA-N 446.519 1.675 0 50 IDAA Cc1nc[nH]c1CN1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875240986 MTUXNYJKTYHQEW-DMJCMNNJSA-N 448.571 1.766 0 50 IDAA COc1ccc([C@@H](CC(=O)NCCc2ncn(C)n2)c2c(O)nc3ccccn3c2=O)cc1 2049511888 FJIDFNUJYGOMAJ-QGZVFWFLSA-N 448.483 1.418 0 50 IDAA CN(C)Cc1cccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c1 2325895892 LXVDAPRUWWUDLI-HXUWFJFHSA-N 449.511 1.831 0 50 IDAA COCc1c(C(=O)N2CCC[S@@](=O)(=NC(=O)c3cnn(C)n3)CC2)oc2ccccc12 2332238822 NJRRMTFWJPDBHY-HKBQPEDESA-N 445.501 1.862 0 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O=C1CCC(C(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3Cc3ccccc3)C2)=NN1 14539539 UIMRAQJOPKRYEO-UHFFFAOYSA-N 434.500 1.318 0 50 IDAA COc1ccc(C(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1OC 21794586 RCTPQWGRMBQEBJ-UHFFFAOYSA-N 440.548 1.516 0 50 IDAA CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1C(=O)/C=C/c1ccc(NS(C)(=O)=O)cc1 225769855 CUMGIITUOJQVAI-UTTIPUOZSA-N 438.502 1.557 0 50 IDAA O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(OC(F)(F)F)cc1 247769955 NSBURZHNRLPWTQ-GZBFAFLISA-N 435.424 1.931 0 50 IDAA Nc1nc(C(=O)N[C@H](c2ccc(OC(F)F)cc2)C(F)(F)F)nc(N2CCOCC2)n1 1466769977 DAYRGLBVTYPQFE-LLVKDONJSA-N 448.352 1.925 0 50 IDAA COC(=O)c1sc(N2CCN(c3cc(N4CC[C@@H]([C@H](C)O)C4)ncn3)CC2)nc1C 1875362329 ACEKRLRNSMSIPD-LSDHHAIUSA-N 432.550 1.562 0 50 IDAA C[C@@](CCO)(NC(=O)CN1CCN(Cc2ccc(Br)cc2F)CC1)C(=O)O 2325851635 FJNHNGKKULZNOK-SFHVURJKSA-N 446.317 1.048 0 50 IDAA C[C@@H]1Cc2cccc(S(=O)(=O)N=[S@]3(=O)CCCN(C(=O)[C@@H]4CCCO4)CC3)c2O1 2332238895 PCLSCCOKIWNEAC-HQSVMJNJSA-N 442.559 1.578 0 50 IDAA 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442.541 1.208 0 50 IDAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N[C@@H](C)c3nnc4ccccn34)C2=O)cc1 223235570 ILRDIIGDCWALPJ-WMLDXEAASA-N 436.472 1.816 0 50 IDAA O=C1C[C@H](c2ccccc2C(F)(F)F)c2c(O)nc(N3CCN(CCO)CC3)nc2N1 828760522 VJLROLHFHQMNHR-CYBMUJFWSA-N 437.422 1.789 0 50 IDAA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc(N2CCN(C)CC2)cc1 1529134200 OXKITXGSHIIVEQ-LJQANCHMSA-N 431.562 1.864 0 50 IDAA NC(=O)c1cccnc1N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NC2CC2)C1 2100478151 VQECRYLTHJWSEN-JTUHZDRVSA-N 427.549 1.157 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)c(C(=O)O)c1 2325874465 NMIRWYGZKDHJJU-UHFFFAOYSA-N 438.527 1.779 0 50 IDAA O=C(CC1CCC1)N=S1(=O)CCC2(CC1)C[C@@H](NC(=O)[C@H]1COCCO1)CCO2 2332238278 KBZNNVKPTDUYPB-WITVHYEHSA-N 428.551 1.414 0 50 IDAA COC1CC(C(=O)N2CCC[S@](=O)(=NC(=O)[C@H]3CC(=O)N(C)c4ccccc43)CC2)C1 2332238817 MXHDRRFBOWHQKI-JYEZKQQLSA-N 447.557 1.789 0 50 IDAA Cc1nc(CN2CC(=O)N(CCCN3CCCC3=O)C[C@@H](OCc3ccccc3)C2)c[nH]1 14530984 GNFCSOMYBHITPI-QFIPXVFZSA-N 439.560 1.960 0 50 IDAA CCN1C(=O)C[C@](CC(=O)N2CCN(c3nonc3C)CC2)(c2ccccc2C)C1=O 15002635 UUMGCBVLEDLQTP-JOCHJYFZSA-N 425.489 1.442 0 50 IDAA O=C(NCCCN1CCOCC1)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 20027267 FFHNLEARRVNUGE-OAQYLSRUSA-N 425.485 1.917 0 50 IDAA COc1ccc(CN2CCN(CC3CC3)CC2)c(OC[C@@H](O)CN2CCN(C)CC2)c1 23358880 RUNPUOBIRDMURI-QFIPXVFZSA-N 432.609 1.210 0 50 IDAA O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(O)cc1)[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]31 245231979 NLZXLQPOFRCKRZ-RKGSWTEASA-N 430.416 1.825 0 50 IDAA CC(C)c1noc(CCCNC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)n1 888090852 XQUJYJLSPQTDHY-INIZCTEOSA-N 449.533 1.864 0 50 IDAA CC(C)[C@H](CNC(=O)c1nnn2c1C(=O)NCC2)NC(=O)[C@H](C)OC1CCCCCC1 2325826925 QBAWHOOEHSDSSE-HOCLYGCPSA-N 434.541 1.020 0 50 IDAA O=C1CCc2cc(C(=O)N[C@H]3COC[C@H]3NC(=O)c3ncoc3C3CCC3)cnc2N1 2325839284 OCYUASZUCCCVHE-LSDHHAIUSA-N 425.445 1.149 0 50 IDAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 1049257 FFIDXVHIKINFFD-OAHLLOKOSA-N 443.481 1.379 0 50 IDAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1 2816163 OFTPWWYRWBMQEG-LAFOYAEKSA-N 445.500 1.755 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)cc1OC 15671248 DBEXEDXMRYSABY-UHFFFAOYSA-N 447.561 1.913 0 50 IDAA Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1 15944296 PIWOALRKOFFNCD-UHFFFAOYSA-N 435.546 1.712 0 50 IDAA COC(=O)C[C@@H](NC1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1)C(=O)OC 19938983 MTXIOJOJMHGPTC-GOSISDBHSA-N 441.488 1.392 0 50 IDAA COC(=O)C[C@H](NC1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1)C(=O)OC 19938984 MTXIOJOJMHGPTC-SFHVURJKSA-N 441.488 1.392 0 50 IDAA CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1F)c(=O)n2C 20168555 MXGAASFFXKPMCF-UHFFFAOYSA-N 432.383 1.497 0 50 IDAA O=C(O)COCc1cn(Cc2ccc(C(=O)N3CCC(c4cc(CO)on4)CC3)o2)nn1 1875355344 HKBJFRMWOWHHHS-UHFFFAOYSA-N 445.432 1.021 0 50 IDAA Cn1nc2c(c1-c1cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn1)CCCC2 1875355506 LOEIJUCDVLJNLU-LJQANCHMSA-N 445.483 1.308 0 50 IDAA C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1CCC(OCc2ccccc2)CC1 474436389 WRPRLZYTAMNJQT-JOCHJYFZSA-N 429.517 1.810 0 50 IDAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1ccncc1F 1857708728 KTXWNRGBTMLSJQ-DLBZAZTESA-N 440.475 1.831 0 50 IDAA Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1cnn(C)c1C(=O)Nc1cnn(C)c1C 2804353 OIXSDIUUAHAGFD-UHFFFAOYSA-N 442.452 1.724 0 50 IDAA CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 5225429 KPZYVPPKTWSIGA-GOSISDBHSA-N 433.486 1.270 0 50 IDAA biogenic CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1 12302371 OLTILMWYKKTIIR-JIWMQAFSSA-N 439.512 1.973 0 50 IDAA O=C(CCC1CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1)NCc1ccc(F)cc1 12314052 VTCXNVXCBWJGTH-GOSISDBHSA-N 425.526 1.831 0 50 IDAA O=C(CN1C(=O)COc2cc(Br)ccc21)N1CC(=O)N(CC(F)(F)F)C1 170612159 BZXUCTYINJVQDR-UHFFFAOYSA-N 436.184 1.365 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc21 774922722 LIZRIGWWVFZIPE-UHFFFAOYSA-N 438.303 1.687 0 50 IDAA Cc1cnn([C@@H](C)C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c1 1857714497 BOMAGJGKERZZPC-INIZCTEOSA-N 426.521 1.591 0 50 IDAA CCC1(CC)NC(=O)N(CC(=O)N(C)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)C1=O 1875306257 YNBDQJALEGTSDK-QGZVFWFLSA-N 430.505 1.967 0 50 IDAA CCOC(=O)c1cc2c(NCCC(=O)N3CCN(c4ncccn4)CC3)nc(C)cn2n1 1875341280 NKUAMRKQAHQYOW-UHFFFAOYSA-N 438.492 1.155 0 50 IDAA O=C(O)C[C@H]1C[C@H](n2cc(CCOCC(=O)NCC3(CO)CCCCC3)nn2)CCO1 1875356738 WDLPEWALVVXMEW-QZTJIDSGSA-N 438.525 1.091 0 50 IDAA Cc1cc(C(=O)N2CCC([C@H]3CCCN3C(=O)CCN3C(=O)CCC3=O)CC2)cc(O)n1 1875361687 YYNMIBDINLEYAH-GOSISDBHSA-N 442.516 1.478 0 50 IDAA CN=c1[nH]c(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cs1 1940196932 FRLYANCYULIMAT-UHFFFAOYSA-N 430.534 1.059 0 50 IDAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3n[nH]c(-n4cnnc4)n3)CC1)OCC2 2356145609 FHRQJHXRFLECRQ-UHFFFAOYSA-N 425.449 1.107 0 50 IDAA COC(=O)c1ccc(CN2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)cc1 14992594 QRAZCVBJSZFIMA-UHFFFAOYSA-N 433.512 1.982 0 50 IDAA COC(=O)C[C@@H](c1c(O)n2ccccc2nc1=O)c1cc2ccc(OC)cc2n(C)c1=O 205949245 CRUDPIDSIFDGSW-OAHLLOKOSA-N 435.436 1.956 0 50 IDAA COc1ccc(-c2nc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)c(OC)c1 886024161 OTUNUIXZHGHCJA-OAHLLOKOSA-N 436.428 1.568 0 50 IDAA Cc1ccccc1S(=O)(=O)N1C[C@H]2CN(C(=O)c3cnsc3)C[C@]2(CN(C)C)C1 1772811290 SSBPZNKTHZXTKB-YLJYHZDGSA-N 434.587 1.776 0 50 IDAA O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccnc(N2CCC[C@@H](O)C2)c1 1875261665 XKARRVGIPQYJLT-LJQANCHMSA-N 429.496 1.801 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)Nc4cccc5nc(O)ccc45)ccc3C2=O)C(=O)N1 2325895618 FJBLFTFBCHSKSE-SFHVURJKSA-N 430.420 1.954 0 50 IDAA Cc1ccc(SC2CCN(C(=O)CCn3nnnc3CN3CCOCC3)CC2)cc1 14981709 PGEHHCJTSYZWEF-UHFFFAOYSA-N 430.578 1.987 0 50 IDAA Cc1nnc(SCCn2c(N3C[C@@H](C)C[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1 18089707 WOUXDIFUJDHOAK-TXEJJXNPSA-N 449.606 1.868 0 50 IDAA COc1ccccc1N1CCN([C@H]2CN(Cc3ccc4c(c3)OCCO4)C[C@@H]2O)CC1 19838336 LTALTUKJZFZFOI-SFTDATJTSA-N 425.529 1.834 0 50 IDAA O=C1NCCN(C2Cc3ccccc3C2)[C@@H]1CC(=O)N1CCN(Cc2cccnc2)CC1 23339662 ZSFGSZRFINTPKX-HSZRJFAPSA-N 433.556 1.084 0 50 IDAA CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)cc1 38530770 JVYARCDVHAENID-UHFFFAOYSA-N 433.534 1.223 0 50 IDAA Cc1nc(O)nc(O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)C1 245255042 DYDVOMCBBZHTHK-WBVHZDCISA-N 446.529 1.791 0 50 IDAA COc1c2c(c(S(=O)(=O)NCC(=O)c3ccccc3)c3c1C(=O)N(C)CC3)OCO2 263585735 LVOUXEAKCCTZIG-UHFFFAOYSA-N 432.454 1.213 0 50 IDAA biogenic CNS(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)ccc1F 328592294 OXLOYXFQYBZYMZ-UHFFFAOYSA-N 427.479 1.308 0 50 IDAA O=C(NCCS(=O)(=O)NC1CCCCC1)N[C@H]1CCN(c2ccccc2F)C1=O 2325728097 YZKZXGFPEYTOHZ-INIZCTEOSA-N 426.514 1.482 0 50 IDAA C[C@@H](NC(=O)C1CCC1)C(=O)N[C@H]1CCSC12CN(C(=O)c1cccc3nc[nH]c13)C2 2325823723 BRINUDKVXOLFOW-DYVFJYSZSA-N 441.557 1.684 0 50 IDAA Cc1ccc2c(C(=O)NCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)n[nH]c2c1 2325896184 SMPKSRWRRQQNAP-GOSISDBHSA-N 431.452 1.562 0 50 IDAA CCOC(=O)N1CCN(C(=O)CN[C@@H]2[C@@H](C)CCN(C(=O)OC(C)(C)C)[C@@H]2C)CC1 239667188 BPGQECNLLJJHQE-LZLYRXPVSA-N 426.558 1.911 0 50 IDAA COc1cc2nc(N3CCN(S(=O)(=O)CCOC(C)C)CC3)nc(N)c2cc1OC 474160009 SAMQGUSPGZAVKH-UHFFFAOYSA-N 439.538 1.106 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cncn2CCOC)C1 1857683662 YWAXOJIQQIXFFK-ZRCGQRJVSA-N 433.597 1.359 0 50 IDAA COc1ccc(F)c(N2CCN(C(=O)c3ccc4c(c3)S(=O)(=O)NC(=O)N4)CC2)c1 1875343665 QBQGFILJZDHZRX-UHFFFAOYSA-N 434.449 1.621 0 50 IDAA Cc1cn2nc(C(=O)NC[C@H]3[C@@H](C4CC4)CCN3c3ncnc4cnccc34)cc2c(=O)[nH]1 1875359731 OCXBHJAHUOEPOB-QRWLVFNGSA-N 444.499 1.704 0 50 IDAA COc1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1 881220 OSJSFIVUPADTEK-UHFFFAOYSA-N 444.513 1.898 0 50 IDAA CCCCOc1ccc(N2C(=O)C[C@H](NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 2965272 AUQXLBMZOQJORG-IBGZPJMESA-N 431.514 1.935 0 50 IDAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2cccc(F)c2)c1OC 12715455 LNZRHLGMYZBOFD-LJQANCHMSA-N 429.492 1.892 0 50 IDAA COc1cc(-c2nc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(C)o2)cc2c1OCO2 22890890 NNPNGLNLOIWWNC-MRXNPFEDSA-N 449.529 1.692 0 50 IDAA CC(C)CN(C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)[C@H]1CCS(=O)(=O)C1 141915237 RDNOOZGCWVHWPC-QGGNESHTSA-N 427.563 1.533 0 50 IDAA O=C(NCc1nnnn1CC1CC1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 170597986 XIENOLORCSKKSU-UHFFFAOYSA-N 440.476 1.078 0 50 IDAA CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1C 239425856 VJOFIPHKADYWFZ-RRFJBIMHSA-N 430.457 1.874 0 50 IDAA CN(C)C(=O)N1CCC(C(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)CC1 670456220 VIWIZIJZUAHLBT-MMPATGFWSA-N 425.577 1.064 0 50 IDAA CCc1nnc2c(C(=O)NS(=O)(=O)c3ccc(OCC(F)(F)F)nc3)cccn12 1875362763 ROQVEOXIPXEGMI-UHFFFAOYSA-N 429.380 1.747 0 50 IDAA Cc1cc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)C[C@H]3CCCS3(=O)=O)CC2)on1 2332238501 BALAAOVELPADCD-ASHKIFAZSA-N 431.536 1.179 0 50 IDAA COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)cc1 12736821 OXQHTYJJKJBWDN-UHFFFAOYSA-N 428.518 1.799 0 50 IDAA COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccoc1)CC2 14997379 ZTYCMIAEBDMJMZ-GOSISDBHSA-N 443.500 1.676 0 50 IDAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc4c(c2)CCO4)CC3)o1 15006177 BNHTZTAQXNGJHL-UHFFFAOYSA-N 437.500 1.941 0 50 IDAA COc1cc(OC)c(CN2CCc3nnc(CNC(=O)[C@@H]4CCOC4)n3CC2)c(OC)c1 23128948 QYYHFWXLWCFBES-OAHLLOKOSA-N 445.520 1.015 0 50 IDAA O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2 224657532 SOLUWJRYJLAZCX-LYOVBCGYSA-N 449.385 1.634 0 50 IDAA world CC(C)c1ccc(N2C(=O)[C@H](CCC(=O)N3CCN(S(C)(=O)=O)CC3)N=C2O)cc1 252489289 JNQONSAOZZOTFF-KRWDZBQOSA-N 436.534 1.323 0 50 IDAA Cc1ccc(S(=O)(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 299872863 VYFBBZSNSNLVMN-VLVHOKLOSA-N 438.505 1.782 0 50 IDAA O=C1CCCC[C@H](CC(=O)N[C@H]2COC3(C2)CN(C(=O)c2cccc4sncc24)C3)N1 2325823536 WDEZYOOZHMSDFB-HUUCEWRRSA-N 442.541 1.845 0 50 IDAA CC1(C(=O)N[C@H]2CCOC3(CCS(=O)(=NS(=O)(=O)c4ccco4)CC3)C2)COC1 2332238328 LHKOIVWQAAUNLH-HVHLHXQKSA-N 446.547 1.301 0 50 IDAA CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)c(Cl)c1 1122032 IMHVNLCAFBYKLC-UHFFFAOYSA-N 431.942 1.377 0 50 IDAA CC(=O)c1ccc(OC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1 8680998 ARPSZEXXEGETMP-GOSISDBHSA-N 429.450 1.894 0 50 IDAA Cc1cc(C)c(C(=O)CCCC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c(C)c1 170605287 MUCRCYDIOXWYRN-UHFFFAOYSA-N 441.532 1.454 0 50 IDAA COc1ccc(C(=O)N2CCc3nc[nH]c(=O)c3C2)cc1S(=O)(=O)N1CCCCCC1 225497984 CLUONQURTBZVFK-UHFFFAOYSA-N 446.529 1.542 0 50 IDAA COC(=O)[C@H](C)O[C@H]1[C@@H]2OC(C)(C)OC[C@@H]2O[C@@H](OCc2ccccc2)[C@H]1NC(C)=O 245225776 OEKDBUGAXUPTRV-CAFBTOGLSA-N 437.489 1.531 0 50 IDAA COCC(=O)N[C@H]1CCOC2(CCS(=O)(=NC(=O)c3ccc4nnc(C)n4c3)CC2)C1 2332238304 KMRLIMIJSBITJO-QICXZRFMSA-N 449.533 1.120 0 50 IDAA CCOC(=O)C[C@@H]1COCCN1Cc1c(C(=O)N2CCCN(C)CC2)nc2sccn12 11664012 VOGLVQBYCUJUEW-MRXNPFEDSA-N 449.577 1.328 0 50 IDAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1F)c(=O)n2C 12427941 WHZNHTYDGKWFKZ-UHFFFAOYSA-N 444.394 1.676 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCC(CN3CCCC3=O)CC2)cc1 12586405 OXISXMRUMCRUGQ-OAQYLSRUSA-N 426.561 1.547 0 50 IDAA CCC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1 19908988 YFKOYNBRWMRWKM-LJQANCHMSA-N 439.578 1.367 0 50 IDAA CCN1CCC[C@H]1CNC(=O)CC[C@H]1NC(=O)N(Cc2ccc(OC)c(OC)c2)C1=O 223233532 REEHNPYPCPJVNR-DLBZAZTESA-N 432.521 1.505 0 50 IDAA Cc1ccc(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2cc(C)ccc2C)c1 240668563 HNKXTVJAMBEGIM-UHFFFAOYSA-N 440.587 1.882 0 50 IDAA CCOC(=O)C1=C(CN2CCO[C@@H](C(=O)OC(C)(C)C)C2)NC(=O)N[C@H]1c1ccco1 241588389 PCSQIPTYKNLCTO-WBVHZDCISA-N 435.477 1.493 0 50 IDAA O=C1C[C@H](NS(=O)(=O)c2ccc3nc(O)nc(O)c3c2)CN1[C@@H]1C[C@@H]1c1ccccc1 462583906 YNVYYXYAOPUHIF-JCKWVBRZSA-N 440.481 1.476 0 50 IDAA COc1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccc(C)cc3C2=O)cc1NS(C)(=O)=O 485739268 RNWRXIFJBXBTSY-GFCCVEGCSA-N 431.470 1.998 0 50 IDAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)Cn2cnc3c(cnn3C)c2=O)c1 755204752 GMNWOYBKMKWXPO-OAQYLSRUSA-N 447.495 1.901 0 50 IDAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(Cc4cccnc4)C3)CC2)cc1 825176908 OVRBALGWPXPQLL-LJQANCHMSA-N 442.541 1.272 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CC[C@@H](c5ncccn5)C4)ccc3C2=O)C(=O)N1 2325901626 OKXHLQVNBACMFC-DYVFJYSZSA-N 434.456 1.259 0 50 IDAA COc1ccc(CCNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC 1119586 XYTHSMGWAGJFME-UHFFFAOYSA-N 430.509 1.217 0 50 IDAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)[C@H]1CCCO1)CC2 15067823 ZWJAXOVMDQJXIY-GOSISDBHSA-N 447.532 1.063 0 50 IDAA CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 17070383 KGDGROTYBLBBFJ-UHFFFAOYSA-N 437.562 1.931 0 50 IDAA CCN(CC)CCN(C)Cc1ccc(OC[C@@H](O)CN2CCN(CC)CC2)c(OC)c1 22920228 IKIGHFYMUFITQU-QFIPXVFZSA-N 436.641 1.846 0 50 IDAA CN1CC[C@@H](NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)[C@@H]1c1ccc(Cl)cc1 229984828 SMMMDIMMLNYZRL-SJORKVTESA-N 427.892 1.461 0 50 IDAA C[C@@]1(NC(=O)CN(Cc2nc(O)c3ccccc3n2)C[C@H]2CCCO2)CCS(=O)(=O)C1 253532373 JKIXUWUCTPKEMR-QVKFZJNVSA-N 448.545 1.010 0 50 IDAA CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cccc(C(=O)NC)c3)ccc21 745368016 DZGBMQWHDBUZGU-UHFFFAOYSA-N 430.482 1.798 0 50 IDAA CCc1ccccc1NC(=O)CCC(=O)N1CCCN(S(=O)(=O)N2CCCC2)CC1 952871954 DQWJYAZCCRKJLW-UHFFFAOYSA-N 436.578 1.843 0 50 IDAA O=C(O)CCC1CCN(C(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)CC1 2325895914 MIHZMMVQSUXNHM-QGZVFWFLSA-N 427.457 1.165 0 50 IDAA CC(=O)c1cccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c1 12380194 UAQCUIFVSSXVHD-UHFFFAOYSA-N 429.542 2.000 0 50 IDAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)c3ccnn3C)CC2=O)cc1 14740800 KQKZQKIJNFUJNX-OAQYLSRUSA-N 449.511 1.894 0 50 IDAA CC(=O)N[C@H](C(=O)N1CCC([C@@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1)C(C)C 14887832 USYMWABNHAUMQR-GBXCKJPGSA-N 442.560 1.987 0 50 IDAA O=S(=O)(c1ccc(NC(=S)N2CCC3(CC2)OCCO3)cc1)N1CCOCC1 17095507 TUVBIHIKQBYFOY-UHFFFAOYSA-N 427.548 1.243 0 50 IDAA O=C1NCCN(Cc2ccc(F)cc2Cl)[C@H]1CC(=O)N1CCN(c2ccncc2)CC1 55089132 FFGSLELQCCRMFG-FQEVSTJZSA-N 445.926 1.913 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5cccc(OC)c5)C(=O)[C@H]24)O3)CC1 137111434 CYBWPEYKLISFFX-GBPOLFSSSA-N 441.484 1.282 0 50 IDAA CC(=O)N[C@@H]1[C@H](Sc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245130838 VADVOLSTRCVERX-DEPCRRQNSA-N 439.486 1.435 0 50 IDAA CCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325886877 MLEJJKPGUMQDGP-IBGZPJMESA-N 441.509 1.489 0 50 IDAA CC(C)(NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1 2325895550 CVRHOHIPUOBZHL-GOSISDBHSA-N 448.479 1.595 0 50 IDAA O=C1CC[C@H](N2Cc3cc(NC(=O)N[C@]4(c5ccccc5)C[C@H](O)C4)ccc3C2=O)C(=O)N1 2325897876 LHJJXKYSFGSSKM-WVMBUTMQSA-N 448.479 1.619 0 50 IDAA O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2 2874710 BAUDNJBRBHGRBN-UHFFFAOYSA-N 434.470 1.496 0 50 IDAA COC(=O)C[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(O)cc(C)n(CC(=O)O)c1=O 217690029 JDWPGYAUJLBQRA-CQSZACIVSA-N 442.424 1.492 0 50 IDAA biogenic Cc1ccc(C(=O)NS(=O)(=O)c2ccc(Br)nc2)cc1S(C)(=O)=O 225690427 RJWRKKCFSCKPCV-UHFFFAOYSA-N 433.305 1.675 0 50 IDAA CN(CC(=O)NCc1ncnn1C(C)(C)C)S(=O)(=O)c1ccc(Br)cc1 225718391 QVZPSLWYBTYUIS-UHFFFAOYSA-N 444.355 1.733 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4cccc5sncc45)cc3C2=O)C(=O)N1 2325887247 ZHDFBKQICMXGRW-QGZVFWFLSA-N 434.477 1.987 0 50 IDAA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(C(=O)c1cnsn1)CC2 11909911 YEOVRQCTOGTNQA-UHFFFAOYSA-N 446.510 1.825 0 50 IDAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCc3c[nH]cn3)cc2Cl)CC1 12306717 XTIZNIHMLVRBGR-UHFFFAOYSA-N 426.926 1.838 0 50 IDAA COc1ccc(CN2C[C@H](OC)CN(C(=O)CCc3c(C)nn(C)c3C)CC2=O)cc1 14533355 TXUPCLLNWYCBKF-FQEVSTJZSA-N 428.533 1.864 0 50 IDAA CSc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N3C2)cc1 14754383 DQWLADRQXXEMNE-IPELMVKDSA-N 440.525 1.946 0 50 IDAA CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 20504003 XFOLPKGQEIDYGS-UHFFFAOYSA-N 434.903 1.022 0 50 IDAA O=S(=O)(c1ccc2nc(O)[nH]c2c1)N1CCN(c2ncncc2Br)CC1 481682653 HQVBUWRQXYLESU-UHFFFAOYSA-N 439.295 1.332 0 50 IDAA COc1ccc([C@@H](CC(=O)NCCn2ccnc2)c2c(O)nc3ccccn3c2=O)cc1 2049512022 LYPLTZKUKBJEDI-GOSISDBHSA-N 433.468 1.944 0 50 IDAA O=C(O)CCc1cccc(NC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325895542 CRRRNMONQBINHE-GOSISDBHSA-N 435.436 1.717 0 50 IDAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCNCC1=O 2356134714 YVLUQIHIXKMMFT-XMMPIXPASA-N 428.577 1.709 0 50 IDAA CC(C)C(=O)Nc1nc(=O)c2ncn([C@@H]3C[C@@H](OC(=O)c4ccccc4)[C@@H](CO)O3)c2[nH]1 643119 LIOWMNSJEHKBBW-KFWWJZLASA-N 441.444 1.220 0 50 IDAA COc1ccc(-c2n[nH]cc2CN2CC(=O)N(CCCN3CCCC3=O)C[C@@H](O)C2)cc1 14747005 IYSFHWLJDMOILJ-IBGZPJMESA-N 441.532 1.103 0 50 IDAA O=C(NCc1nnc2n1CCN(C(=O)c1scc3c1CCCC3)CC2)[C@H]1CCOC1 14988704 DASHEVNYHCELQF-AWEZNQCLSA-N 429.546 1.570 0 50 IDAA O=C(O)[C@H]1[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[C@H]2C=C[C@H]1C2 225769117 FAPJLWGAGCABTC-LWWSYDQCSA-N 430.935 1.757 0 50 IDAA CC[C@H](C(=O)N1CCN(Cc2noc(C)n2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 303336549 VGHDTGGSEYGWLM-MRXNPFEDSA-N 430.900 1.980 0 50 IDAA 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COc1cc(OC)cc(C(=O)NCCc2nnc(SCCN3CCOCC3)n2C)c1 14977491 CPIUSUZYNZXSFL-UHFFFAOYSA-N 435.550 1.229 0 50 IDAA COc1ccc(S(=O)(=O)N2CCC[C@H](Cn3cc(C(=O)N4CCCC4)nn3)C2)cc1 15002597 MATPPBFVMBXIKG-MRXNPFEDSA-N 433.534 1.624 0 50 IDAA CC(C)(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc(=O)o[nH]1 1299826411 AGEVWMIZUVKCOI-SWLSCSKDSA-N 440.497 1.806 0 50 IDAA Cc1cccc(CC(=O)N[C@H](CC(=O)O)Cc2cn(-c3ccc(CO)cc3)nn2)c1F 1875355125 AVVKPLOKGXSBQJ-KRWDZBQOSA-N 426.448 1.952 0 50 IDAA O=C(NCc1ncc[nH]1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1cnccn1)C2 2100480654 MPWDZYHRILTSEY-KGVIQGDOSA-N 425.537 1.214 0 50 IDAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)c4c[nH]nc4C4CC4)cc3C2=O)C(=O)N1 2325896002 ONBOUPAWVJVMRW-QGZVFWFLSA-N 449.467 1.051 0 50 IDAA Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3I)c(C)nc2s1 651135 ZNVGDAHHNZCNHA-UHFFFAOYSA-N 429.243 1.797 0 50 IDAA CCCCn1c(SCC(=O)NCCOC)nc2ccc(N3CCOCC3)cc2c1=O 8672990 NZAWNPCORSEFIC-UHFFFAOYSA-N 434.562 1.888 0 50 IDAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(C(=O)[C@@H]1CCCO1)CC2 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Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](C(N)=O)c3ccc(O)cc3)CCSCC2)o1 1848443329 HVIJRBVCLRWLEY-QGZVFWFLSA-N 432.498 1.857 0 50 IDAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O)NCCn1ccnc1 2049513371 HXOCKJMTLXMFSV-MRXNPFEDSA-N 447.451 1.664 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)N[C@@H]4CCc5ccccc54)cc3C2=O)C(=O)N1 2325887245 ZDWBATIUZBRRBR-WOJBJXKFSA-N 432.480 1.934 0 50 IDAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)n1 2751049 QLIIPAZLNICTJS-UHFFFAOYSA-N 433.519 1.754 0 50 IDAA COCCN1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2C[C@H]2CCCO2)CC1 20271740 ZEXOZDVWIGWJFN-LJQANCHMSA-N 426.583 1.010 0 50 IDAA Cc1cc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)nc(N2CCOCC2)n1 67621926 RMOGRKWFMMXECC-UHFFFAOYSA-N 435.484 1.690 0 50 IDAA Cc1nc(CC(=O)NS(=O)(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cs1 225525953 XFXJMNXZXRHNBS-UHFFFAOYSA-N 437.952 1.403 0 50 IDAA CC(=O)NC1(C(=O)OCC(=O)N[C@H]2CCCCNC2=O)CCC(c2ccccc2)CC1 1875256179 KUGHTOQRPHIPRG-KPRXVCGWSA-N 429.517 1.547 0 50 IDAA CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)cc1 1875260773 KZFLJSFIDVGYEX-GJZGRUSLSA-N 446.529 1.467 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCCC[C@@H]4c4cncnc4)ccc3C2=O)C(=O)N1 2325901388 CBPBUGOZNMMVTJ-MOPGFXCFSA-N 433.468 1.605 0 50 IDAA COc1cccc(C(=O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 1429300 YHMZWDZDJDMSOO-UHFFFAOYSA-N 425.489 1.562 0 50 IDAA Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 43129836 TYTGOXSAAQWLPJ-UHFFFAOYSA-N 437.953 1.885 0 50 IDAA in-vitro Cc1cc(C(=O)N2CCN(c3c[nH]c(=O)nc3N)CC2)ccc1I 225555057 ULLQVZWLUMXYQK-UHFFFAOYSA-N 439.257 1.228 0 50 IDAA CNC(=O)[C@H]1CN(CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c2ccccc2O1 247952869 MPSRXPFYPHKIQK-FXAWDEMLSA-N 449.573 1.348 0 50 IDAA O=C(Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3)N1CCC2(CC1)OCCc1sccc12 1704303077 WOHZSZWKMPHISQ-UHFFFAOYSA-N 439.541 1.991 0 50 IDAA O=C(C1CC1)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cccnc2)C1 1857674066 ZGUKZXQUWUEZTL-ZFGGDYGUSA-N 426.561 1.827 0 50 IDAA O=C1CC[C@H](N2Cc3c(C(=O)Nc4ccc(N5CCNCC5)cc4)cccc3C2=O)C(=O)N1 2325895747 INERVLUOCOISBH-FQEVSTJZSA-N 447.495 1.110 0 50 IDAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2c(C)n[nH]c2C)c(F)c1 12026351 LYPCRPKHIZAMIN-FQEVSTJZSA-N 431.512 1.566 0 50 IDAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCCN(Cc3ccccn3)CC2)o1 12308963 VCAYAHWHYOBAIJ-OAQYLSRUSA-N 425.533 1.408 0 50 IDAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cn(C)nc1C)CC2 14731731 OQPKVKYNWCSCRM-UHFFFAOYSA-N 440.548 1.959 0 50 IDAA CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 22339452 DJNJWHNTTHPYRS-UHFFFAOYSA-N 428.444 1.764 0 50 IDAA CCOC(=O)c1c(C)nn2c(=O)cc(CN[C@@H](C(=O)OC)c3ccc(OC)c(O)c3)[nH]c12 170598096 ZZCJRJIYFFACOF-GOSISDBHSA-N 444.444 1.226 0 50 IDAA Cc1nc(-c2ccc(CNC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n[nH]1 1875328524 WUFGLBAXPFRZLY-UHFFFAOYSA-N 439.541 1.941 0 50 IDAA O=C(c1cncnc1N1CCn2nc(C(F)(F)F)cc2C1)N1CCC[C@H](n2ccnn2)C1 1875360875 KYUYXTGCWJNOFP-ZDUSSCGKSA-N 447.425 1.781 0 50 IDAA O=C1CC[C@H](N2Cc3cc(C(=O)NC4CCC5(CCNCC5)CC4)ccc3C2=O)C(=O)N1 2325895697 GVOLQJJQKUYJFD-IBGZPJMESA-N 438.528 1.490 0 50 IDAA CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 9306132 ZKSGXQPSMQNOIH-HNNXBMFYSA-N 427.498 1.527 0 50 IDAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1cnn(C)c1C)CC2 14534081 RGBZRXGWUQHAJI-LJQANCHMSA-N 443.596 1.344 0 50 IDAA COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(=O)N3C2)cc1 14537775 YVTJZELMJBIPJD-WDSOQIARSA-N 427.888 1.789 0 50 IDAA O=C(CCCn1nnnc1CN1CCOCC1)NC[C@@H](c1ccccc1)N1CCCCC1 14971069 HEHARTOYKFJCHC-NRFANRHFSA-N 441.580 1.629 0 50 IDAA CC12CN3CC(C)(CN(C1)C3c1c[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc13)C2=O 19312788 LVFNXMLYMGPVRB-UHFFFAOYSA-N 444.557 1.414 0 50 IDAA COc1ccc(CN(C)CCc2c(C)n[nH]c2C)cc1OC[C@@H](O)CN1CCN(C)CC1 22920017 HJIDSWWKNINUBO-NRFANRHFSA-N 445.608 1.697 0 50 IDAA CN(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1 433522363 RVWJKPSCTCJONH-UHFFFAOYSA-N 425.484 1.963 0 50 IDAA O=C(NCCc1noc(C2CCCC2)n1)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2 1857695122 UWHHYDWSRBVRKU-DNVFCKCGSA-N 431.581 1.867 0 50 IDAA CN(C[C@@]1(O)CCN(Cc2ccccc2)C1)C(=O)NCCNC(=O)COc1ccccc1 1875263804 UPINSQHEVWVJFI-DEOSSOPVSA-N 440.544 1.460 0 50 IDAA CCOc1ccc(-c2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)cn1 1875355778 QDDJQDGCMQQDNM-SFHVURJKSA-N 432.440 1.489 0 50 IDAA Cc1cc(=O)cc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)o1 1940197485 UMGVDUWRAVNMPB-UHFFFAOYSA-N 426.473 1.401 0 50 IDAA CC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C 863235 PWAQTSKRUIMQHF-ZIAGYGMSSA-N 432.502 1.241 0 50 IDAA Cc1nnc2sc3c(n2c1=O)C(=O)N(c1ccc(I)cc1)C3=O 947635 WGKAGTPCJPMOBB-UHFFFAOYSA-N 438.206 1.865 0 50 IDAA CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(I)cc1 1138379 MAXAJILAZMOXBX-UHFFFAOYSA-N 445.282 1.769 0 50 IDAA COC(=O)c1ccccc1S(=O)(=O)N(C)CCn1cc(C(=O)N2CCCCC2)nn1 12245585 LSLCSKRTFCBSDO-UHFFFAOYSA-N 435.506 1.012 0 50 IDAA CC(C)c1nc(C(=O)N2CCc3c(c(C(=O)NCCN4CCOCC4)nn3C)C2)cs1 14745161 NEOFSQATCQWSNR-UHFFFAOYSA-N 446.577 1.261 0 50 IDAA COc1cc(CN2CCc3nnc(CNC(=O)c4ccccn4)n3CC2)cc2c1OCO2 20454992 RQJASVFSQADWPC-UHFFFAOYSA-N 436.472 1.399 0 50 IDAA Cc1c(NC(=O)[C@@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C 197534198 JREBQNPHYOUJNY-CQSZACIVSA-N 447.451 1.905 0 50 IDAA O=C(CC[C@H]1N=C(O)N(Cc2ccccc2)C1=O)N1CCn2c(nnc2C(F)(F)F)C1 252540599 PQGICGDPDAMTNK-CYBMUJFWSA-N 436.394 1.744 0 50 IDAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2cnc3cnccn23)C1 1857683582 XKNALJNZLLAOFQ-SELNLUPBSA-N 426.565 1.558 0 50 IDAA N=c1cc(-n2cc(COC[C@H]3CCCN3C(=O)[C@H]3CC[C@H](C(=O)O)CC3)nn2)cc[nH]1 1875353998 NMMADGXEWZHMLX-IIDMSEBBSA-N 428.493 1.473 0 50 IDAA Cn1c(=O)c2c(nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O 1152412 DZNFNOIXVOTCQP-UHFFFAOYSA-N 427.408 1.720 0 50 IDAA Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 4534346 WBIIPXYJAMICNU-CQSZACIVSA-N 428.511 1.556 0 50 IDAA biogenic,in-vitro Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C1CCCCC1 13816415 FHSKJPWPGOAKIM-UHFFFAOYSA-N 428.537 1.604 0 50 IDAA O=C(NC1CCCCC1)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 169772502 RUXJREDXHDIBBA-UHFFFAOYSA-N 433.530 1.748 0 50 IDAA COC(=O)C(C)(C)NC(=O)C(=O)Nc1c(C)cnn1[C@@H]1CCN(Cc2ccccc2)C1 170617148 XNOVKDYEGNAJKW-QGZVFWFLSA-N 427.505 1.645 0 50 IDAA Cc1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)no1 239306039 GIOATLHAKLVXOT-XPKAMFKHSA-N 449.463 1.883 0 50 IDAA CSCC[C@@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn12 253413908 VZARMXCNNLBOQQ-CVEARBPZSA-N 438.513 1.781 0 50 IDAA biogenic Cn1c(O)ncc(C(=O)N2CC[C@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)c1=O 952893941 OUKSWXUVCWJPRV-KRWDZBQOSA-N 436.350 1.277 0 50 IDAA O=C1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2F)[C@H]2CCCC[C@H]2N1 1360766162 ISMLIRMWBVKRFC-HLLBOEOZSA-N 439.509 1.480 0 50 IDAA COCC1(CNC(=O)[C@@H]2C[C@@H]3CN(CC(=O)O)CC(=O)N3[C@@H]2c2ccccc2)CCC1 1857685196 QEMRTXVMKUMYJB-DBXWQHBBSA-N 429.517 1.278 0 50 IDAA O=C1NCCCN(Cc2cnc[nH]2)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 1875242708 YKVZGHUDZVCVCC-VAXXYWNWSA-N 434.544 1.458 0 50 IDAA Cc1[nH]nc(C(=O)N2CCC[C@@H]([C@@H]3CCCN(C(=O)CC4=NN(C)C(=O)C4)C3)C2)c1C 1875322398 REZZIRMTOAEAOF-IAGOWNOFSA-N 428.537 1.726 0 50 IDAA COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 3655647 RKHSOIYWKCMPHF-UHFFFAOYSA-N 427.486 1.874 0 50 IDAA Cn1c(=O)c2c(nc(SCC(=O)O)n2Cc2cc3c(cc2Cl)OCO3)n(C)c1=O 8670802 SUMWHPTWHDLUCN-UHFFFAOYSA-N 438.849 1.041 0 50 IDAA CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N1CCN(C2CCCC2)C(=O)C1 11814827 MPCFVPOSCGQQPW-FQEVSTJZSA-N 442.560 1.389 0 50 IDAA CCOc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cn(CC)nc3C)CC2)cc1 13960379 KFZXFTRRYSMUHK-UHFFFAOYSA-N 435.550 1.555 0 50 IDAA CC(=O)N[C@H](C(=O)N1CCC([C@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1)C(C)C 14887837 USYMWABNHAUMQR-RDPSFJRHSA-N 442.560 1.987 0 50 IDAA Cn1nc(I)c(I)c1C(=O)N1CCOCC1 22340778 YMAFGLKMNIDKQI-UHFFFAOYSA-N 447.014 1.102 0 50 IDAA C[C@@H](CCN1CCN(C)CC1)NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2 472750186 LIVMPIZHOAKHFP-SFHVURJKSA-N 436.622 1.376 0 50 IDAA COc1cc(-n2cnnn2)ccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 952977933 OVRPGOHQXWCGPQ-KRWDZBQOSA-N 446.464 1.602 0 50 IDAA CCc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cccnc4O)C[C@]3(CO)C2)s1 1772807718 SXCOCLOFDGYGRQ-BFUOFWGJSA-N 437.543 1.166 0 50 IDAA CN1CCCC[C@@H]1CC(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857717142 MSQXHPOARWYGOR-QGZVFWFLSA-N 429.565 1.700 0 50 IDAA CCN1C(=O)C[C@@](CC(=O)N2CCN(c3nonc3C)CC2)(c2ccccc2C)C1=O 15002632 UUMGCBVLEDLQTP-QFIPXVFZSA-N 425.489 1.442 0 50 IDAA COC(=O)c1c(NC(=O)CN2CCN(c3cccc(OC)c3)CC2)sc(C(N)=O)c1C 19644804 XXNPBYFKWVBXEY-UHFFFAOYSA-N 446.529 1.711 0 50 IDAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCCCn1cc(C(=O)N2CCN(C)CC2)nn1 23129558 SSQZHDBCBPJCHZ-MRXNPFEDSA-N 448.955 1.601 0 50 IDAA Cc1c(C)[n+]([O-])c([C@H](c2coc3ccccc3c2=O)C2C(=O)OC(C)(C)OC2=O)n1C 263587493 HMFBEQQEUINYEB-MRXNPFEDSA-N 426.425 1.966 0 50 IDAA CCn1nc(CC(C)C)cc1C(=O)N[C@@H]1CCC[C@@H](NC(=O)Cn2cccnc2=O)C1 1857684718 ZZTZRFWKAAYZOI-IAGOWNOFSA-N 428.537 1.516 0 50 IDAA CC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2ccc3nc[nH]c3c2)C1 1857698326 LQNBOBJFSJIYTM-JXALWOEJSA-N 439.560 1.919 0 50 IDAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N[C@@H]3CCCc4n[nH]cc43)c(Br)cc21 2325825068 BXCAHAAOZSTAAH-GFCCVEGCSA-N 440.323 1.719 0 50 IDAA O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]12 14741905 GCPAJRNZGAVRQI-FUHWJXTLSA-N 440.504 1.426 0 50 IDAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)NCCN2CCOC2=O)c1 15079707 DJNPEILDSPBAOH-UHFFFAOYSA-N 431.489 1.657 0 50 IDAA COc1ccc(OC)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 16522194 FZESYJNTURRTJE-UHFFFAOYSA-N 437.493 1.788 0 50 IDAA CC(C)Cn1c(CN2CCN(c3ncccn3)CC2)cnc1S(=O)(=O)C[C@@H]1CCCO1 19227201 AOTOATDUSSJLEN-IBGZPJMESA-N 448.593 1.604 0 50 IDAA Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)n1 72139984 KLLNPNBYIVIQCX-UHFFFAOYSA-N 439.488 1.411 0 50 IDAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)C(=O)CN1C(=O)CN(C)C1=O 823748550 UEPVBZAWDDNQNA-FQEVSTJZSA-N 433.472 1.413 0 50 IDAA Cc1c(C(=O)NCc2ocnc2Cn2cc([C@@]3(O)CCOC3)nn2)[nH]c2ccc(F)cc12 1875337907 IVIYFDBVVZDXHG-OAQYLSRUSA-N 440.435 1.781 0 50 IDAA Cc1nc(O)cc(C(=O)N2CC[C@H]([C@H]3CCCN3C(=O)c3cc(O)cc(N)c3C)C2)n1 1875361466 SSGIBOKNVCJFJA-IFXJQAMLSA-N 425.489 1.854 0 50 IDAA O=C1CC(C(=O)N[C@@H]2CC[C@H]3C[C@H]2CN3C(=O)c2ccc(-c3ccccc3)[nH]2)CC(=O)N1 1875389638 WJJLJRURYPQRLE-JENIJYKNSA-N 434.496 1.844 0 50 IDAA O=C1CC[C@@H](N2Cc3ccc(C(=O)NCc4ccc5ncccc5c4)cc3C2=O)C(=O)N1 2325896211 TWDGKGQOJNJTMW-HXUWFJFHSA-N 428.448 1.926 0 50 IDAA COc1cc(CNCCCOc2cccnc2)ccc1OC[C@@H](O)CN1CCC(O)CC1 12195488 BWYNJRMXQRSAMJ-NRFANRHFSA-N 445.560 1.845 0 50 IDAA COc1cc(=O)n2c(c1C(=O)N1CCC[C@H](O)C1)CCN(Cc1ccccc1C)CC2 14993007 MNXQDRBPRPFUMS-IBGZPJMESA-N 425.529 1.821 0 50 IDAA COC(=O)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)cc1 19299926 UXPZKQNFJVGRBL-INIZCTEOSA-N 441.532 1.727 0 50 IDAA C[C@@H](C(=O)N1CC(=O)N(Cc2ccccc2)C[C@@H](OCc2cccnc2)C1)n1cncn1 20999015 FVZUPUHHXGZDCV-GHTZIAJQSA-N 434.500 1.691 0 50 IDAA CS(=O)(=O)c1ccc(NC(=O)CN2CCNC(=O)[C@H]2Cc2nc3ccccc3o2)cc1 170599789 NZPMLBRPLQRSQF-QGZVFWFLSA-N 442.497 1.213 0 50 IDAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)[C@H]1CC13CCCC3)CC2 299768461 KUROBUYVCIZPPA-QGZVFWFLSA-N 445.560 1.930 0 50 IDAA C[C@@H]1OCC[C@@]12CN(CC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)CCO2 470947568 QSWULDMBHACTEQ-IFXJQAMLSA-N 429.439 1.982 0 50 IDAA Cc1nc(O)cc(C(=O)N2CCc3ccccc3[C@H]2CNC(=O)/C=C/c2cnccn2)n1 1875361104 PKIWETFSDOCBAL-ROUKRRSUSA-N 430.468 1.850 0 50 IDAA Cc1nnc2n1CCC[C@H]2NC(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCn2c(C)nnc21 2325711289 NHAWQZXIXFMVEC-BRSBDYLESA-N 440.552 1.895 0 50 IDAA CC(C)(C)C1=NO[C@@H](C(=O)N2CCC[C@H]2CNC(=O)c2cn(CC(F)(F)F)nn2)C1 2325828655 NNAABFWURNLMOR-WCQYABFASA-N 430.431 1.752 0 50 IDAA O=C1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)CCN1 15072441 JGSKJSSRIPDALJ-UHFFFAOYSA-N 438.576 1.747 0 50 IDAA CCCCOCCOCCOCCS(=O)(=O)N1CCN(c2ccccc2OC)CC1 170595711 HLTFTEZRHOHPCD-UHFFFAOYSA-N 444.594 1.997 0 50 IDAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C[C@@H](O)COc1ccccc1Cl 170624394 VKILOFVYLCXEPC-CYBMUJFWSA-N 433.896 1.507 0 50 IDAA O=C(CCCN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(Br)cc1 253417781 VDQNMXWFFJJSSP-UHFFFAOYSA-N 438.366 1.888 0 50 IDAA N=c1[nH]cc(C(=O)N2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)s1 1857700032 JROUTVQRLFEBKH-MRXNPFEDSA-N 434.493 1.606 0 50 IDAA CC[C@H]1[C@@H](C(=O)NCC2CCOCC2)C[C@H]2CN(C(=O)Cc3cccnc3)CC(=O)N21 1857726435 QSQORUCSYHJXLF-UFYCRDLUSA-N 428.533 1.005 0 50 IDAA O=C([C@@H]1CN(C(=O)c2ccco2)c2ccccc2O1)N(CCC(F)(F)F)C[C@H](O)CO 1875256711 UXSLCTYKSRALJA-GUYCJALGSA-N 442.390 1.822 0 50 IDAA COc1cc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)COc3cc(C)on3)CC2)nn1C 2332239087 WGJOLVISWZDUSW-SSEXGKCCSA-N 439.494 1.033 0 50 IDAA CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12 900525 BIKACRYIQSLICJ-UHFFFAOYSA-N 429.817 1.903 0 50 IDAA endogenous,in-man COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCC2CCOCC2)cc1OC 11708100 QMMUMUHEFZBKQR-IBGZPJMESA-N 433.549 1.669 0 50 IDAA COc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CS(=O)(=O)N(C)C 225738240 MMRLPRGAINODCM-MRXNPFEDSA-N 441.550 1.707 0 50 IDAA C[C@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)CCC(=O)Nc1ccc2nc(O)[nH]c2n1 429277039 FRPKDXFVQNLADD-DOTOQJQBSA-N 436.516 2.409 0 50 IDAA Cc1nn(C(C)(C)C)cc1C(=O)NCC1CN(C(=O)[C@]2(C)Oc3ccccc3NC2=O)C1 2325827432 FYUZNORZTUBECK-HSZRJFAPSA-N 439.516 1.925 0 50 IDAA C[C@H]1c2ccccc2O[C@H]1C(=O)N1CC[C@@H](NC(=O)c2cn(C3CCOCC3)nn2)[C@H]1C 2325839368 QWVBQOOWGSPGPC-JTQINKHRSA-N 439.516 1.914 0 50 IDAA O=C1CC[C@@H](N2Cc3c(C(=O)N4CCc5ccccc5[C@H]4C(=O)O)cccc3C2=O)C(=O)N1 2325896967 LJIYXBNKFKSOET-QUCCMNQESA-N 447.447 1.272 0 50 IDAA