smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(=O)n(C)c1=O 3364138 HWWXPQVCLMHEPE-UHFFFAOYSA-N 464.887 0.690 0 40 JCAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)N1CCN(c2ncccn2)CC1 9606001 BTMCTVROXVJKHN-FQEVSTJZSA-N 452.515 0.252 0 40 JCAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCCN1CCOCC1 16689709 WGJKLXPVMXIAGZ-MRXNPFEDSA-N 458.606 0.246 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@@H](c2ccc(C)o2)N2CCOCC2)c1 22697922 XEJSNDVADKQBFX-IBGZPJMESA-N 480.587 0.970 0 40 JCAB O=C(C[C@H]1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 100070495 YOTVUKXKJYRTAR-XCTMEYGKSA-N 473.478 0.428 0 40 JCAB biogenic,in-vitro CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 643560670 ZJEAJQCIWSOFBM-OALUTQOASA-N 469.494 0.934 0 40 JCAB COC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c(C(=O)OC)c1C 9388518 BCSUNLZNWMQPDG-UHFFFAOYSA-N 455.445 0.442 0 40 JCAB CNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 9684120 WGHODFONGYXDRC-UHFFFAOYSA-N 453.746 0.864 0 40 JCAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(OC)nc(OC)n3)CC2)c1 13565616 XNUQCPDAEMWLAJ-SFHVURJKSA-N 458.519 0.730 0 40 JCAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 13575400 PLSZGUKEHOQKNU-WUABMQKPSA-N 492.532 0.932 0 40 JCAB COc1cc(NC(=O)[C@@H]2C[C@H](c3cn(C)nc3C)NS(=O)(=O)N2C)cc(OC)c1OC 57730571 DVOQMOLYYOAPQG-CABCVRRESA-N 453.521 0.973 0 40 JCAB CCOC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 244955849 GCHAUVQUEGWZJI-YPSHPOCOSA-N 495.481 0.898 0 40 JCAB biogenic Cc1cccc(N2CCC(O)(CN3CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C3)CC2)c1 585283874 PJUFAENQQHYLSB-IBGZPJMESA-N 452.621 0.608 0 40 JCAB CCOCCCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(OC)c(-n3nnnc3C)c2)CC1 588317509 DYCQQGBMULQIKO-UHFFFAOYSA-N 473.534 0.699 0 40 JCAB O=C(O)c1cc(-n2c(=O)c3cc4c(=O)n(-c5ccc(O)c(C(=O)O)c5)c(=O)c4cc3c2=O)ccc1O 3143326 LZCZVJRLIAIMIR-UHFFFAOYSA-N 488.364 0.698 0 40 JCAB C[C@@H](Nc1nc(SCc2ccccc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1)C(=O)O 4946637 HGZBHFUPRNPLEZ-OJLVENBBSA-N 461.500 0.615 0 40 JCAB COC(=O)[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4994353 AUGIJDLAHWNNLZ-XKSGDERDSA-N 468.444 0.354 0 40 JCAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)N[C@H]1CCS(=O)(=O)C1 9612680 DVHOQUBSVJDYRU-KRWDZBQOSA-N 466.537 0.625 0 40 JCAB CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@H]1CCS(=O)(=O)C1 9863162 NXBIRKCRQOMVOF-UWJYYQICSA-N 489.558 0.101 0 40 JCAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(C(=O)N(C)C)CC1 13098142 YPONUXHCKOWEBG-MRXNPFEDSA-N 452.577 0.835 0 40 JCAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 13100229 LTXGZWHRNAQDLB-NRFANRHFSA-N 458.496 0.820 0 40 JCAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13121527 AQPXYJAYQVJKAF-AWEZNQCLSA-N 487.538 0.961 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1 13128624 YFHJZBDBYUKSDO-UHFFFAOYSA-N 465.488 0.675 0 40 JCAB O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 16037647 IBWIVIRJRUSRRV-UYAOXDASSA-N 474.429 0.530 0 40 JCAB CS(=O)(=O)NCCc1ccc(C(=O)OCC(=O)NC[C@H]2COc3ccccc3O2)s1 21762181 TUFUAXBZUQERBG-ZDUSSCGKSA-N 454.526 0.953 0 40 JCAB CC(C)(O)[C@H]1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3c(O)cc(C(=O)O)cc3O)[C@@H](O)[C@@H](O)[C@H]2O)CC1 35458865 PEERGVFNQUXNQA-GFTYQAQKSA-N 498.481 0.023 0 40 JCAB biogenic,in-vitro COc1ccc(CN2CC3(C2)C(=O)N(CCCN2CCCC2=O)C(=O)[C@@H]2C[C@@H](O)CN23)cc1 225393060 KIKNFLUBLJCDHO-QUCCMNQESA-N 456.543 0.066 0 40 JCAB biogenic,in-vitro CC(=O)NCc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)cc1 499118525 QXGVLNJRVMWPPG-IBGZPJMESA-N 473.617 0.223 0 40 JCAB COc1cc([C@@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2oc(C)cc(=O)c2O)ccc1O 524730178 YOANGZLVCLKUFB-OAHLLOKOSA-N 471.466 0.604 0 40 JCAB biogenic CC(=O)O[C@@H]1[C@H](COC(=O)C2=CN(C)C=CC2)O[C@H](c2nc(C(N)=O)cs2)[C@@H]1OC(C)=O 5521033 WFTZQIDZICASPA-HZMVEIRTSA-N 465.484 0.822 0 40 JCAB Cn1c(=O)c2c(nc(NCCCn3ccnc3)n2C[C@H](O)COc2ccccc2)n(C)c1=O 9308589 UZXYNWNKPCJKEB-INIZCTEOSA-N 453.503 0.572 0 40 JCAB O=C(CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccn1 9469686 JJDFFUYFGPRXRR-UHFFFAOYSA-N 482.584 0.477 0 40 JCAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 9498157 IOFYASIXYGVWDN-LBPRGKRZSA-N 470.577 0.170 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CONC3=NS(=O)(=O)c4ccccc43)CC2)cc1 9544458 YASBSSCFYIYGSM-UHFFFAOYSA-N 494.551 0.198 0 40 JCAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9817654 ORLPJNFLMQYKKD-UHFFFAOYSA-N 450.517 0.901 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)N(C)C)CC3)CC2)cc1 10288848 GLITYXBVQBOCTJ-UHFFFAOYSA-N 458.606 0.346 0 40 JCAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccco1)N(C)C 11997921 JVAXVHHJKOTTDX-AWEZNQCLSA-N 457.530 0.936 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O 257285036 PFIIVZIZKUDZSE-VCBZYWHSSA-N 457.959 0.132 0 40 JCAB CC(=O)NCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575421150 IIDAXABFYDCNIX-UXHICEINSA-N 452.554 0.672 0 40 JCAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N[C@@H]1CCS(=O)(=O)C1 4144734 BJMKIKCZKLDBKX-QGZVFWFLSA-N 478.548 0.898 0 40 JCAB CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 8918415 HHQQZURKHPFOIC-FVCZOJIISA-N 497.614 0.877 0 40 JCAB biogenic COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccc(OC)c2)cc1 9576523 KDOGKCVKEWZWPK-HXUWFJFHSA-N 477.539 0.874 0 40 JCAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2=O)cc1 10021447 IDGUSFDBSIYNJZ-HNNXBMFYSA-N 456.499 0.873 0 40 JCAB COC(=O)C[C@@H](NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccc(Br)cc1 10737699 DAMVQKIFEXCRJQ-CYBMUJFWSA-N 478.303 0.617 0 40 JCAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(F)cc1 13636546 CMPKADIDOOOLQM-GOSISDBHSA-N 471.489 0.532 0 40 JCAB C[C@]1(NC(=S)NCCCCCCNC(=S)N[C@@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 13865108 QNDNBTHPIOORKV-ROUUACIJSA-N 498.762 0.629 0 40 JCAB CC(C)[C@@H](CNC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCOCC1 26301827 XMTJECWIVBFVGL-LJQANCHMSA-N 454.593 0.864 0 40 JCAB 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]1C[C@@H](O)[C@@H]2O 102136963 UZKIAJMSMKLBQE-ZEGRFGACSA-N 464.511 0.145 0 40 JCAB endogenous,world CC(=O)NCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575421151 IIDAXABFYDCNIX-VQTJNVASSA-N 452.554 0.672 0 40 JCAB O=S1(=O)CC[C@H](N(N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 575425879 ZQFWTEWPYDCHIB-MNOVXSKESA-N 477.413 0.863 0 40 JCAB COCCN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3342158 KOEMMKFRILHYCQ-UHFFFAOYSA-N 461.306 0.318 0 40 JCAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9836814 RBOVSYXRAKNYGB-OAHLLOKOSA-N 470.552 0.616 0 40 JCAB C[C@@H](OC(=O)Cn1cc(I)c(=O)c(I)c1)C(N)=O 10400981 WLEMKGFSTYTSEP-RXMQYKEDSA-N 476.008 0.475 0 40 JCAB O=C(CN1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)NC1CC1 14083408 PQCOOPYCXGCKFB-UHFFFAOYSA-N 464.588 0.063 0 40 JCAB CC(C)CN(C(=O)CN(C)C(=O)c1cccc(-n2cnnn2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14228525 FQKZKBXTYPPSKF-UHFFFAOYSA-N 497.560 0.512 0 40 JCAB C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)Cn1nc3ccccc3n1)CC2 643564117 LAIIKKZKUYRORE-KRWDZBQOSA-N 456.547 0.862 0 40 JCAB COCCNC(=O)[C@@H](c1ccc2ncccc2c1)N(CCOC)C(=O)c1snc(C(N)=O)c1N 6136192 BESKNFPAFKENSC-GOSISDBHSA-N 486.554 0.965 0 40 JCAB COc1ccccc1NC(=O)CNC(=O)CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 6232622 FJVUTZGVNQWPDB-FKAKKMJLSA-N 493.513 0.263 0 40 JCAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13114821 QNPAMLKRQSPPBL-GOSISDBHSA-N 479.580 0.853 0 40 JCAB CCCCN(C(=O)COC(=O)c1ccc(=O)n(CCC)n1)c1c(N)n(CCC)c(=O)[nH]c1=O 15127598 BHGIFQNNHMQKOL-UHFFFAOYSA-N 462.507 0.486 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1 35400070 LDHAXMBQHDESPI-UHFFFAOYSA-N 467.573 0.886 0 40 JCAB CS(=O)(=O)N1CCN(C(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)CC1 36709182 AUYCGYJZIBKHJT-UHFFFAOYSA-N 452.514 0.770 0 40 JCAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C(=O)NCC(N)=O)cc3)c2)C[C@@H](C)O1 40119340 SZGBAPYMCVMWON-IYBDPMFKSA-N 488.566 0.630 0 40 JCAB COCCN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1 47946944 KLXBHLSCLJUSMV-QAPCUYQASA-N 462.528 0.293 0 40 JCAB CN1CCN(C(=O)CN2CCN([C@H](C(=O)O)c3cn(CC(=O)O)c4cc(Cl)ccc34)CC2)CC1 96736383 BKUWBSOSGIUZCF-QFIPXVFZSA-N 491.976 0.897 0 40 JCAB Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)N3CCOCC3)n2C)n(C)c1=O 1026985 SOJGVZBBNNGDOX-UHFFFAOYSA-N 469.527 0.330 0 40 JCAB biogenic COc1ccc(C(=O)N[C@H]2C[C@@H]3C(=O)N[C@H]4CCN(C(=O)c5cccc(F)c5)[C@@H]4C(=O)N3C2)cc1 3839273 WELBNPGMCJIYFK-WJMWBRGCSA-N 480.496 0.947 0 40 JCAB biogenic,in-vitro COC(=O)C[C@]1(O)[C@@H](C(=O)OC)[C@@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@H]1/C=C/c1ccccc1 6004862 CUDIUPXQNWSEJI-TUYXDHHMSA-N 462.451 0.561 0 40 JCAB O=C(NCc1cccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 9489712 PXXSDFDIFOWTNX-INIZCTEOSA-N 483.344 0.624 0 40 JCAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O 13129525 YEHFIIJAWYRWEJ-UHFFFAOYSA-N 474.495 0.837 0 40 JCAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 13513474 DBHQZAPTUAQALY-UHFFFAOYSA-N 480.514 0.677 0 40 JCAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCOCC2)c1 16960610 KZJBIYKYSAWOCF-UHFFFAOYSA-N 458.500 0.194 0 40 JCAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 18082582 IRWXKEUDBITKCM-UHFFFAOYSA-N 460.487 0.752 0 40 JCAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)CC1 20465542 YESNMFRUHIIBLB-WZYRSQIMSA-N 495.573 0.424 0 40 JCAB biogenic,in-vitro C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 21140778 NWFAPBZRTRBLNX-ZWNOBZJWSA-N 458.500 0.671 0 40 JCAB CN(C)S(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ncnc4c3cnn4C)CC2)cc1 25935562 UZHJBEFUDUMGNY-UHFFFAOYSA-N 472.575 0.764 0 40 JCAB CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]1O[C@H](n1cnc3c1N=CN[C@@H]3NC1CCCCC1)[C@@H]2OC(C)=O 30835812 ZMWARSXKKVQIGL-MWKCUULMSA-N 461.475 0.753 0 40 JCAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 101460253 CXJXLWWLDGPBJE-AKHDSKFASA-N 499.655 0.888 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccccc1C(=O)O 8834422 YWHNVIHLNZLULL-KKKDIUQISA-N 467.427 0.420 0 40 JCAB CCOC(=O)c1nocc1[C@H]1[C@H](C(=O)OCC)ON2O[C@@H](C(=O)OC)C[C@]12C(=O)OCC 8955688 SBTBNFZVHDLLHC-NMRSOGARSA-N 456.404 0.293 0 40 JCAB Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1C(N)=O 12569378 MHGVIMYREASEOX-UHFFFAOYSA-N 480.490 0.838 0 40 JCAB O=C(CNS(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12856976 RAKCJLGKWORUDF-UHFFFAOYSA-N 495.579 0.659 0 40 JCAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CNC3=NS(=O)(=O)c4ccccc43)ccc21 22025677 AYGJIBNYMHDMMO-UHFFFAOYSA-N 491.547 0.863 0 40 JCAB CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@]12C(=O)N(CC(=O)OC)c1ccccc12 1814947 WMPWXPDXCGKMNC-QHCPKHFHSA-N 474.466 0.671 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1C 9600475 QZVVCKMOQZKCQX-LJQANCHMSA-N 465.503 0.922 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 12808519 NWLQRIQEPMTDSM-WBVHZDCISA-N 472.585 0.631 0 40 JCAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H](C(=O)O)[C@H](C)O)C(=O)[C@]31C 12877285 XIRHHGLOIQTKFM-JLJHPIQPSA-N 458.471 0.551 0 40 JCAB biogenic Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3CCN2CCOCC2)n(C)c1=O 22906438 URDZNJVZZHZJHO-UHFFFAOYSA-N 457.922 0.644 0 40 JCAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(Cc3cc(=O)n4ccsc4n3)CC1)C2=O 23624734 LVMXPXYVHWYZIM-OYHNWAKOSA-N 472.571 0.901 0 40 JCAB CCOC(=O)CNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 33310034 KGGGFDDCYMDHIZ-UHFFFAOYSA-N 469.951 0.877 0 40 JCAB O=C(Nc1ccc(-n2nnn(CC(=O)N3CCOCC3)c2=O)cc1)Nc1ccc2c(c1)OCO2 77100267 YGYUBZMUKNCPFN-UHFFFAOYSA-N 467.442 0.661 0 40 JCAB CC(=O)N[C@@H]1CO[C@@H]2CCCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)[C@@H]2C[C@@]1(C)O 257322855 WHSHKJKOQMAXDS-VWBWNGLSSA-N 475.586 0.933 0 40 JCAB COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCOCC1 585271802 HROUKKSYPPRIHM-VXKWHMMOSA-N 462.591 0.115 0 40 JCAB CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)CC1 11904071 FSPFCKGXWSPRRO-ZDUSSCGKSA-N 459.546 0.898 0 40 JCAB Cn1ncc2c(=O)n(CC(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cnc21 14076019 UPMQUNGAJQESBZ-UHFFFAOYSA-N 450.908 0.317 0 40 JCAB Nc1c(N(Cc2ccco2)C(=O)CCn2[nH]c(=O)ccc2=O)c(=O)[nH]c(=O)n1Cc1ccccc1 14237504 BAGXNOSZQRQJDS-UHFFFAOYSA-N 478.465 0.234 0 40 JCAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20030794 BPDSGWPIQMYEPH-UHFFFAOYSA-N 497.595 0.653 0 40 JCAB CC(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)s1 224347317 VDWYIQDKJWKQQZ-UHFFFAOYSA-N 475.574 0.638 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3N)CC2)cc1 3335994 RMDIEFGSMSWIKQ-UHFFFAOYSA-N 473.584 0.988 0 40 JCAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 9367138 BDXLMMQXIGMDMA-UHFFFAOYSA-N 480.481 0.703 0 40 JCAB O=C(Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O)N[C@@H]1CCS(=O)(=O)C1 9731592 LBRDJUYJTBVEMR-QGZVFWFLSA-N 497.533 0.353 0 40 JCAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(Cc3cc(=O)n4ccsc4n3)CC1)C2=O 23624731 LVMXPXYVHWYZIM-IVZQSRNASA-N 472.571 0.901 0 40 JCAB CCOCCNC(=O)[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643565250 FBNCCZFBTKJFRP-PXNSSMCTSA-N 462.547 0.319 0 40 JCAB O[C@H]1CO[C@H](Cn2cc(CN3CCOCC3)nn2)[C@@H]1NCc1ccc(OC(F)(F)F)cc1 1549162307 TVAVOCUDNNVXER-IPMKNSEASA-N 457.453 0.927 0 40 JCAB CCCCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 8720077 PDRKALHKWJXTCF-KRWDZBQOSA-N 473.555 0.511 0 40 JCAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N1CCN(S(C)(=O)=O)CC1 9882679 IREUFFAPCORVTJ-UHFFFAOYSA-N 450.483 0.858 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2c1 11182272 DXZZFJMPNXMMDA-UHFFFAOYSA-N 493.571 0.502 0 40 JCAB CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11905987 BKFNGWQKVJBVAJ-AWEZNQCLSA-N 450.560 0.259 0 40 JCAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12080645 ZNEMRAHUICZAMD-IBGZPJMESA-N 495.941 0.891 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 13101097 YRECHGNSKBTDHC-UHFFFAOYSA-N 486.597 0.518 0 40 JCAB O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3Cc4ccccc4C3)C2)C1=O 225394843 DLVRYIMRBFOOBN-RTWAWAEBSA-N 452.555 0.025 0 40 JCAB biogenic,in-vitro Cc1c(C)[n+]([O-])c([C@@H](c2ccc(Br)cc2F)C2C(=O)NC(=O)NC2=O)n1CCO 524733623 WQTNOZMMRSMFLF-ZDUSSCGKSA-N 469.267 0.746 0 40 JCAB CNC(=O)CN1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)COc2ccccc2S1(=O)=O 2055794303 DEQUSGXIJQKFOM-UHFFFAOYSA-N 497.599 0.020 0 40 JCAB Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8684549 CCWICUBWMJUQNO-HXUWFJFHSA-N 475.523 0.546 0 40 JCAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1 8692785 NUIBNZXRLZOPOA-UHFFFAOYSA-N 460.896 0.402 0 40 JCAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N1CCN(c2ncccn2)CC1 9605998 BTMCTVROXVJKHN-HXUWFJFHSA-N 452.515 0.252 0 40 JCAB Cn1c(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc(=O)n(C)c1=O 10616489 MDMMLRBFICWMOO-AWEZNQCLSA-N 475.445 0.999 0 40 JCAB Cc1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)no1 11998072 RUKBHBLQDPLFLW-YPMHNXCESA-N 470.529 0.909 0 40 JCAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(COc4ccccc4)n3)cc2)CC1 14180268 GNCOCRQNEWGPDM-UHFFFAOYSA-N 471.543 0.827 0 40 JCAB COc1cc(C=O)ccc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 16039949 DWDIISAYNDWVDF-TWGBQZSLSA-N 481.454 0.543 0 40 JCAB CC(C)(C)OC(=O)[C@@H](COCCOCCOCCOCCOCCOCCN)C(=O)O 90609975 CZKLCSLAYBUVKP-KRWDZBQOSA-N 453.529 0.087 0 40 JCAB O=c1nc(O)ccn1[C@@H]1C[C@@H]2O[Sn](c3ccccc3)(c3ccccc3)OC[C@@H]2O1 263608225 SZAIUIYNEHGAPU-FTPZVPBBSA-N 499.111 0.908 0 40 JCAB O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 641930335 HUOYWSSROGTOLK-UHFFFAOYSA-N 450.423 0.641 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccccc2)c(=O)[nH]c1=O 12921006 ANRQPECKUPJNGO-UHFFFAOYSA-N 462.503 0.911 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)CCCCN)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O 257285035 PFIIVZIZKUDZSE-DOXZYTNZSA-N 457.959 0.132 0 40 JCAB Cc1cc(NC(=O)CN(C)C(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)no1 78958571 PGEWQBIMQOGNMA-UHFFFAOYSA-N 452.489 0.910 0 40 JCAB Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O 2205248 FPKJXJHXHLQYAQ-UHFFFAOYSA-N 462.913 0.972 0 40 JCAB C=C(NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)NC 5374274 AQZMBUVOFXWOGU-HDMKZQKVSA-N 473.530 0.173 0 40 JCAB N[C@H](CCC(=O)N[C@H](CSCNC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O 5759259 QGBZZWWXZVTPSM-CHWSQXEVSA-N 489.938 0.030 0 40 JCAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 9317063 KQMMYHSNVJVLLY-QGZVFWFLSA-N 487.534 0.803 0 40 JCAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C1=NS(=O)(=O)c2ccccc21 9494964 VUZAKXNQZMJKJM-UHFFFAOYSA-N 480.543 0.740 0 40 JCAB O=C1NCCN(C(=O)CN2C(=O)c3ccccc3C2=O)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164607 QJMSYUDSBYDBKY-NRFANRHFSA-N 489.532 0.349 0 40 JCAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCCN1CCOCC1 22851101 FFAKNCQNDUSHGO-SFHVURJKSA-N 470.567 0.324 0 40 JCAB COc1ccc(S(=O)(=O)NCCC(=O)N(C)CCO)cc1N(C)S(=O)(=O)c1ccccc1 95116997 QXYJFBVSZKTJFF-UHFFFAOYSA-N 485.584 0.639 0 40 JCAB CCC[C@@](C)(NC(=O)CN1C(=O)N[C@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O)C(=O)OC 95953017 NJVQQHPHRVKALX-WOJBJXKFSA-N 453.517 0.705 0 40 JCAB CC(=O)N[C@@H](CC(=N)O)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 238734517 JDUNLFCLDFIRFJ-OLOWNEEMSA-N 465.503 0.156 0 40 JCAB biogenic,in-vitro COCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 585283537 RRCOIPHLYKCXNL-NRFANRHFSA-N 491.557 0.289 0 40 JCAB CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(=O)N2CCC(O)CC2)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643556339 INUKHALPNQARIM-VFIVLBOOSA-N 488.585 0.586 0 40 JCAB Cc1nccn1CCNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)NCCOc2ccccc2C(=O)N1 643562567 QRXROOMXJZHMBE-UXHICEINSA-N 498.584 0.536 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccccc1 9971475 DLKRIXVLJJCBNV-KWLWEVDOSA-N 451.428 0.500 0 40 JCAB CC(=O)NCSC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O 12883541 IXZHJKNPVJYURV-ICSRJNTNSA-N 498.561 0.880 0 40 JCAB biogenic Cn1c(N)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(C)c1=O 22625598 DZIQHFIEOBNYSA-UHFFFAOYSA-N 469.567 0.762 0 40 JCAB O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(c3ccccn3)CC2)cc1)N1CCOCC1 25329435 QWKPHIFIDNTLHV-IBGZPJMESA-N 462.572 0.664 0 40 JCAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N1CCN(CCO)CC1 36576162 JVBDONNETOIAOY-XEVCZEQESA-N 480.631 0.413 0 40 JCAB Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 95474198 URBJWZMKTQABFR-UHFFFAOYSA-N 456.543 0.970 0 40 JCAB O=C(CCCCC(=O)NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100842976 DCEPGRKDTMIODL-FSTYWUBVSA-N 466.494 0.223 0 40 JCAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cncn3C)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242129 ISZRQEQWPFSHSE-ZJOUEHCJSA-N 467.574 0.711 0 40 JCAB O=C(NCc1cccs1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9576862 NOJYSKZGEHPFQB-GOSISDBHSA-N 481.552 0.689 0 40 JCAB C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 15319902 HDJCUHTXLWMGAP-MNWGUIFGSA-N 488.544 0.880 0 40 JCAB C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)n1cnc2c1c(=O)n(C)c(=O)n2C 18816460 VDNMQKWXXIPDDC-SECBINFHSA-N 450.377 0.999 0 40 JCAB CCN(C(=O)CN1CCC[C@@H](C2OCCO2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 69242907 ZVTGLSSFIMWHMI-QGZVFWFLSA-N 457.531 0.605 0 40 JCAB CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O 257204856 AWOLYMHWFIREJR-BQGCOEIASA-N 463.539 0.349 0 40 JCAB COCc1c(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)noc1C 2037977932 YETSWJQWFNOGMW-UTJXIGIESA-N 450.448 0.282 0 40 JCAB COC(=O)C[C@@H]1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 8768411 BCKJUBHAQSYQPK-SFHVURJKSA-N 488.522 0.156 0 40 JCAB CCOc1cc(C(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)ccc1OCC(=O)N1CCOCC1 11441525 QSUMKWOHTRQKIJ-JOCHJYFZSA-N 498.554 0.173 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3cc(=O)n(C)c(=O)n3C)c12 11521949 SXWIFRPURLXNAF-AWEZNQCLSA-N 487.538 0.731 0 40 JCAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cccs2)cc1 12140278 SHDSTAJSMAGNMW-INIZCTEOSA-N 453.542 0.926 0 40 JCAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc2n1 12861481 DVRXYFSENYOTMB-UHFFFAOYSA-N 474.499 0.558 0 40 JCAB O=C1NC(=O)[C@H](CCC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)N1 12899273 OOQADLKTBHSDMA-ZDUSSCGKSA-N 459.322 0.270 0 40 JCAB CCCCCn1c(-c2ccncc2)nn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c1=S 17270068 KDWMQRGEKPTREF-LVEJAMMSSA-N 451.549 0.782 0 40 JCAB CC(=O)N1CCCN(C)CCN(C(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)Cc2ccccc21 643557731 VEUYWQNLBLWVNM-UHFFFAOYSA-N 481.557 0.151 0 40 JCAB CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)N2C[C@H](C)O[C@H](C)C2)NC(=O)c2ccccc2OCCN(C)C1=O 643565955 SHWUMAPQLKDKPD-YZIUBNRHSA-N 488.585 0.803 0 40 JCAB O=C(CN1CCCC1)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1 643586578 SLUXIGDPORICSI-QZNHQXDQSA-N 481.565 0.085 0 40 JCAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1SCCN1C(C)=O 4565641 DIWNHLYTNUKILP-WAPOTWQKSA-N 491.515 0.198 0 40 JCAB CCOC(=O)c1csc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)n1 6198431 FOIRIFKPOXGEPL-UHFFFAOYSA-N 452.518 0.818 0 40 JCAB COCCN1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 9348551 QMHPJZFQZXHJPT-OUFKLWKOSA-N 466.288 0.681 0 40 JCAB Cc1nn(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1S(=O)(=O)N1CCOCC1 9365132 OQIBAGFBJJJUCI-UHFFFAOYSA-N 484.600 0.590 0 40 JCAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 9600519 AHTSJIRQIYPHLE-INIZCTEOSA-N 453.542 0.579 0 40 JCAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H]4CS(=O)(=O)C[C@H]4O)c12)OC(C)(C)CC3 12893423 LHAKDFMQLWEKGE-UONOGXRCSA-N 451.497 0.858 0 40 JCAB biogenic Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 21640316 PBOFUQYNXDLZDN-AZUAARDMSA-N 462.572 0.650 0 40 JCAB O=C(NCCN1CCOCC1)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3ccccc3)CC2)O1 96263245 GFXPCCHTEHYINN-FQEVSTJZSA-N 453.543 0.862 0 40 JCAB CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 3363185 XJEWOACYUXCPOW-ZBEGNZNMSA-N 464.906 0.890 0 40 JCAB Cc1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)no1 11998005 OWHPDICPDFSBBY-LBPRGKRZSA-N 470.529 0.991 0 40 JCAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12618268 RNZWXIIMONKKJS-UHFFFAOYSA-N 480.572 0.374 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2c(C)nsc2NC)c(=O)[nH]c1=O 13074784 HQTUGBMXVQPCQA-UHFFFAOYSA-N 468.536 0.562 0 40 JCAB CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(C)c(C)c2)CC1 10274165 KZMKGNPNJSCWEG-SFHVURJKSA-N 470.574 0.632 0 40 JCAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2nnn(-c3cccs3)c2=O)c(=O)[nH]c1=O 10816414 FYLTVECNDIVMLY-UHFFFAOYSA-N 496.553 0.956 0 40 JCAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12687471 MHQWUILHRXDTPW-IBGZPJMESA-N 484.534 0.626 0 40 JCAB CC(C)CN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1)[C@@H]1CCS(=O)(=O)C1 13038110 CPTXXGWCYJBPCU-QGZVFWFLSA-N 475.608 0.804 0 40 JCAB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(OC)nc(OC)n3)CC2)cc(OC)c1 13150513 KXHMQNFLCRQNNR-IBGZPJMESA-N 488.545 0.738 0 40 JCAB O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14067557 CIBDSKJJTGUZPP-GOSISDBHSA-N 466.491 0.881 0 40 JCAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 26308551 BDKGSHOMGYAFCP-ICSRJNTNSA-N 452.577 0.440 0 40 JCAB CCn1c(=O)c(C(=O)CSc2nnnn2C[C@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O 9478155 VANRKEDIUMYVOH-OAHLLOKOSA-N 471.543 0.801 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2)cc1OC 9600387 HPSJXNRSHWJZEO-IBGZPJMESA-N 463.512 0.483 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N[C@@H](Cc1ccccc1)C(=O)O)n2C[C@@H](O)COc1ccccc1 10272106 AUECGHXCCHTQHQ-AEFFLSMTSA-N 479.493 0.971 0 40 JCAB CCn1c(N)c(Br)c(=O)n(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1=O 13016728 WZEJDEFUJYJAOC-UHFFFAOYSA-N 456.272 0.611 0 40 JCAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C(=O)C2CC2)CC1 14018262 KTVVSMSGEPQRFO-MRXNPFEDSA-N 450.561 0.589 0 40 JCAB COc1ccc(NC(=O)COC(=O)C2=NNC(=O)CC2)cc1S(=O)(=O)N1CCCCC1 16043606 QXWYRKNMCDDMMF-UHFFFAOYSA-N 452.489 0.618 0 40 JCAB COc1ccc(CCN2C[C@@H](C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)CC2=O)cc1OC 16047039 LLTYYIGWRRFWGB-AZUAARDMSA-N 459.543 0.945 0 40 JCAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1OC 20755868 KJDHFVIVMXGJFJ-FKRWJQPVSA-N 492.532 0.851 0 40 JCAB biogenic O=C(CN1CCN(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1)N1CCCCC1 23254215 HZFKGXOIGUSHBZ-UHFFFAOYSA-N 491.658 0.291 0 40 JCAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc12 36369708 SYTMAZQVOJFWGI-UYWIDEMCSA-N 477.510 0.291 0 40 JCAB CC(C)=CC(=O)O[C@H]1[C@H]2C(C)=C[C@H](O)[C@H](O)[C@]2(C)[C@@H]2[C@]34CO[C@@]2(O)[C@H](O)[C@H](C)[C@@H]3CC(=O)O[C@@H]14 43077028 GHYBVLUUZDLXRW-MFOSWFCLSA-N 478.538 0.446 0 40 JCAB O=S1(=O)CC[C@@H](NN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 575425878 ZQFWTEWPYDCHIB-GHMZBOCLSA-N 477.413 0.863 0 40 JCAB O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 1082423 BAIAFWNWTHLWBX-FXILAVBZSA-N 458.419 0.410 0 40 JCAB COc1cccc(-n2cnn(CN3CCN(C(=O)[C@@H]4CCS(=O)(=O)C4)CC3)c2=S)c1 12545804 GGGBUNRPWFNDEO-OAHLLOKOSA-N 451.574 0.948 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccccc2NCCO)c(=O)[nH]c1=O 18399035 DSQZJZJOKXXOTI-UHFFFAOYSA-N 477.518 0.160 0 40 JCAB NC(=O)Cn1c(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nc2ccccc2c1=O 23845731 LHFULROTLYRPGK-FQEVSTJZSA-N 463.494 0.366 0 40 JCAB COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 31160006 ZWVNKIJIVBIMSW-SXFAUFNYSA-N 460.391 0.445 0 40 JCAB biogenic,in-vitro Cn1c(=O)c(C(=O)COC(=O)c2ccc(NC(N)=O)cc2)c(N)n(Cc2ccccc2)c1=O 2616762 XTVXNEPPGMUSFM-UHFFFAOYSA-N 451.439 0.708 0 40 JCAB Cn1c(CCC(=O)NCC(C)(C)N2CCOCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12506893 METGSYWKWMADNW-UHFFFAOYSA-N 493.630 0.754 0 40 JCAB O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCC(NS(=O)(=O)c2cccs2)CC1 12992767 YSVKLYOSFNLNLV-UHFFFAOYSA-N 456.571 0.515 0 40 JCAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)nc2n1 24764242 SJAWRLPZIDYDHA-UHFFFAOYSA-N 488.526 0.866 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCN(C(C)=O)CC3)CC2=O)cc1 49590288 KLXAOQMDZUYTHO-QGZVFWFLSA-N 450.561 0.761 0 40 JCAB CC(=O)NS(=O)(=O)c1ccc(OCCOc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1 1664666 INFOTLRCCBLRAP-UHFFFAOYSA-N 456.498 0.794 0 40 JCAB O=C(O)CCC(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12 4147918 ARAIEBQCCSKGOS-ILRDRHFLSA-N 455.431 0.339 0 40 JCAB biogenic,in-vitro Cc1cnc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cn1 8687929 NCWHUSYIFWNKKR-UHFFFAOYSA-N 460.560 0.810 0 40 JCAB CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)CC1 10385990 FUIISNKMZALUJW-MRXNPFEDSA-N 476.965 0.669 0 40 JCAB CC[C@@H](C)N(C(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)[C@@H]1CCS(=O)(=O)C1 13040103 MSGJIDJSIUDTDD-SJLPKXTDSA-N 475.608 0.946 0 40 JCAB C[C@@]1(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCS(=O)(=O)C1 13101920 XYAGFTITNYJPGT-QGZVFWFLSA-N 467.972 0.479 0 40 JCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 13164123 KPELAGKOAKEAPE-NXHRZFHOSA-N 495.579 0.432 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 31808648 ITYCZTSMPLYAEJ-HNNXBMFYSA-N 459.528 0.613 0 40 JCAB C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3[C@H](C)C[C@@H]12 256110463 OJRJAOXVGPMJAP-HZTOBQFDSA-N 484.630 0.960 0 40 JCAB CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 575417087 PTXUJNSQOAHVQO-YUAHOQAQSA-N 480.449 0.705 0 40 JCAB in-vitro COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(N)=O)C1 585285271 WUVGDJREQLIKHE-OAQYLSRUSA-N 481.502 0.647 0 40 JCAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 9441124 AAXOXNILQJTWDK-UHFFFAOYSA-N 453.498 0.787 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9600340 KDPXMJOLLRVQTB-LJQANCHMSA-N 465.503 0.656 0 40 JCAB CCOC(=O)N1CCN(C(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)CC1 9985579 OKOCEQKPCBXAHY-IVZQSRNASA-N 466.535 0.967 0 40 JCAB CCN(CC)C(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 12397268 CAVCTOOIYFUKPF-UHFFFAOYSA-N 452.577 0.334 0 40 JCAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)NC(=O)N[C@H]1C 13038738 JCRHRIUBAWPCHT-LBPRGKRZSA-N 458.487 0.790 0 40 JCAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16012302 MDQTWHNXRPHRNC-DOGKRZLPSA-N 480.452 0.803 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1n1c(=O)oc2ccccc21 104195527 HWORAXWTMSRVHM-UEDWAMCQSA-N 464.427 0.423 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1 9412685 MXDMQWJTWQZRJM-OAQYLSRUSA-N 458.496 0.223 0 40 JCAB Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc2c1=O 11519041 VEXJSQUKAVSNMV-UHFFFAOYSA-N 475.552 0.862 0 40 JCAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1 12539789 YKVGYNQEJGSFCI-UHFFFAOYSA-N 467.525 0.914 0 40 JCAB NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O 12889691 HENJKXXPFOAHFY-IRXDYDNUSA-N 467.482 0.601 0 40 JCAB biogenic O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1ccc2c(c1)OCO2 13108190 ILPKTQMTCFFLSP-UHFFFAOYSA-N 461.456 0.248 0 40 JCAB CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(COc2ccccc2C)n(C(C)C)c1=S 17136079 NHIATKZHLSGCHV-MVBLQPKNSA-N 466.560 0.999 0 40 JCAB O=C(NCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccc2c(c1)OCO2 23080879 KDNQDPKKTZQHSY-FQEVSTJZSA-N 453.451 0.656 0 40 JCAB Cn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21 23108467 LKOLLDKDPCMERP-UHFFFAOYSA-N 468.558 0.603 0 40 JCAB O=C(NC[C@@H](O)CN1CCOCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 32802934 VAMMCVBVIYOBRL-CQSZACIVSA-N 476.393 0.657 0 40 JCAB COC(=O)[C@]1(NC(=O)Nc2ccccc2)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 35193849 ASOOQLOXFFNXRN-TVKQPGBESA-N 452.416 0.503 0 40 JCAB CN(C)S(=O)(=O)N1CCN(Cc2c(O)occ(CN3CCN(c4ccccc4)CC3)c2=O)CC1 101412543 URXNOXFKOHBDBK-UHFFFAOYSA-N 491.614 0.592 0 40 JCAB CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575420613 CWMOZQJIZZRZPR-NXEZZACHSA-N 463.169 0.990 0 40 JCAB CCN(CC)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1 10912088 VAVRNMZQISYGCO-UHFFFAOYSA-N 458.606 0.879 0 40 JCAB CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)[C@@H]1CCS(=O)(=O)C1 12853667 ZPOITHBUEARGKI-MRXNPFEDSA-N 460.574 0.910 0 40 JCAB CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 12897542 FCGIGFQSYSWVBO-ZDUSSCGKSA-N 450.542 0.479 0 40 JCAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCS(=O)(=O)C1 9814046 SPBYHHXHAHBCSL-IBGZPJMESA-N 465.597 0.792 0 40 JCAB CCOC(=O)N1CCN(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)CC1 9985585 OKOCEQKPCBXAHY-NYHFZMIOSA-N 466.535 0.967 0 40 JCAB O=C(NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1)c1cc2ccccc2oc1=O 12164361 IWGPMUONNPDJKM-UHFFFAOYSA-N 457.512 0.855 0 40 JCAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14170720 ZDQMNEQFKZCPED-SJLPKXTDSA-N 473.592 0.558 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 13527752 JZRRCPXDFRGEFJ-JCVNQNCUSA-N 458.558 0.577 0 40 JCAB CCOC(=O)/C=C(/C(=O)OCC)n1c(=O)c(C)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O 17261306 RZNBOHOZOJPOSW-AIWUCEOPSA-N 466.443 0.253 0 40 JCAB CCCCn1c(N)c(N(CC)CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O 21388051 KQGPKORCKAVLAH-INIZCTEOSA-N 469.608 0.704 0 40 JCAB 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JCAB COC(=O)[C@@H](NC(=O)[C@H](C)N1C(=O)CC[C@H](NS(=O)(=O)c2ccc(C)cc2)C1=O)C(C)C 5028457 ULOSCYXJZXDYFA-ZVZYQTTQSA-N 467.544 0.493 0 40 JCAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 9492183 DZOKEDXPMXJBKI-HNNXBMFYSA-N 450.517 0.648 0 40 JCAB COCCn1cnc2c1c(=O)n(CC(=O)NC(=O)NC1CCCC1)c(=O)n2Cc1ccccc1 9582909 ORSDDMITRROPTL-UHFFFAOYSA-N 468.514 0.823 0 40 JCAB COc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N(C)C 9746536 LYEHMLJLINAQFU-CVEARBPZSA-N 460.574 0.754 0 40 JCAB COc1ccc(CC(=O)OCC(=O)NCCNC(=O)COC(=O)Cc2ccc(OC)cc2)cc1 10716541 BBIUOABQJBBIIE-UHFFFAOYSA-N 472.494 0.808 0 40 JCAB COc1ccc(CC(=O)N2CCN(c3cnccn3)CC2)cc1S(=O)(=O)N1CCOCC1 11543810 DDIVVSVYPZBIHT-UHFFFAOYSA-N 461.544 0.397 0 40 JCAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13164496 LBCYQIKWNOMIHO-QHCPKHFHSA-N 482.606 0.920 0 40 JCAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1 101488900 JKWASJHVCFOPBH-HLLBOEOZSA-N 489.591 0.330 0 40 JCAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 503919368 GLUTXGWNWQGVOE-OTJBPAGCSA-N 465.282 0.941 0 40 JCAB COc1ccc(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 575424569 BJIJYLQIISTKJV-CHWSQXEVSA-N 453.560 0.069 0 40 JCAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1=O 9486956 BYMHFNUEDFZPAA-IBGZPJMESA-N 456.471 0.518 0 40 JCAB CCN(C(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21994592 XCNXRAXXDUDAPU-SFHVURJKSA-N 480.477 0.903 0 40 JCAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)c1 48272999 WTCLSBCEZAFTBX-HXUWFJFHSA-N 478.615 0.317 0 40 JCAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)c1 575424604 BQUDVQOMXYVMLK-HNNXBMFYSA-N 480.992 0.938 0 40 JCAB CC(C)N(C[C@H](O)COc1ccc(CC(N)=O)cc1)C[C@@H](O)COc1ccc(CC(N)=O)cc1 4574488 SYUQLMYOHVGLTC-OYRHEFFESA-N 473.570 0.632 0 40 JCAB in-vitro N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O 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AFYPUYTWISKOLG-SDBHATRESA-N 473.236 0.206 0 40 JCAB in-vitro COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)N1CCOCC1 5398148 FIWRKKPIQJAFGR-PBHICJAKSA-N 450.467 0.082 0 40 JCAB biogenic,in-vitro CN(CC(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)C1=NS(=O)(=O)c2ccccc21 9048198 LLVCYIPQJIZTKX-LJQANCHMSA-N 484.534 0.720 0 40 JCAB COCCCNC(=O)[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9418351 NRNHIILPGZLHNQ-ZDUSSCGKSA-N 469.589 0.749 0 40 JCAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)ccc1F 9519521 JECVHQJHWJYSJF-GOSISDBHSA-N 450.492 0.699 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc(C)c(Cl)c3C)[C@@H]2SC1 9974933 RTYDKGGTXYASFR-PBHICJAKSA-N 456.908 0.845 0 40 JCAB C[C@H](C(=O)NC[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12685815 SERDBPONIPSOSI-IAGOWNOFSA-N 453.561 0.838 0 40 JCAB Cn1c(=O)c2c(nc(SCC(=O)O)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O 36693377 UOCSFNNEPHNQTM-NSHDSACASA-N 454.892 0.704 0 40 JCAB COc1cc(O)c2c(=O)c(-c3ccc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)coc2c1 49181339 GODZRCRSZUIPBM-RECXWPGBSA-N 462.407 0.059 0 40 JCAB biogenic,in-vitro C[C@@H]1CN(C(=O)CN2c3ccccc3N(CC(=O)N3CCO[C@H](C)C3)S2(=O)=O)CCO1 105877456 MTJHZGSYAUAPIL-HZPDHXFCSA-N 452.533 0.052 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 12140194 ZYFPLWSBYGUZEH-HXUWFJFHSA-N 475.523 0.893 0 40 JCAB NC(=O)CN1C(=O)/C(=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21 27020754 OUBIDVWMKZTVAN-DVEDPGPFSA-N 461.459 0.413 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCN([C@H](C)C(=O)N2CCCCC2)CC1 72272106 KWAMOORKACRARH-JKSUJKDBSA-N 455.581 0.503 0 40 JCAB COCCn1cnc2cc(C(=O)N(C)[C@H]3CC[C@@](O)(Cn4cnc5c(N)ncnc54)[C@H](O)C3)ccc21 257338534 YXVUOLDPCACHAM-LSRZYVKLSA-N 494.556 0.821 0 40 JCAB NC(=O)NC[C@H]1CCCN(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 514354208 CATHVZITLJGTDU-MRXNPFEDSA-N 453.565 0.439 0 40 JCAB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C[C@@H](O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O2 1570003462 CKUIQCNDOKEHGP-GIYKFPDESA-N 450.484 0.862 0 40 JCAB Cc1csc(CC(=O)N2CCN(C(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)CC2)n1 8853349 TYHCXUUOVJCZSZ-UHFFFAOYSA-N 461.569 0.746 0 40 JCAB COC(=O)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 12377767 PIFACHFDUZOVPG-SXFAUFNYSA-N 481.454 0.508 0 40 JCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CNC1=NS(=O)(=O)c2ccccc21 12578159 CXNJPWSQRSLBQK-OAHLLOKOSA-N 479.584 0.557 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 12860168 KOGTZLLWZKVZMK-KRWDZBQOSA-N 459.565 0.310 0 40 JCAB Cc1nn([C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12862907 YZHJZVMWFZIDFT-HUUCEWRRSA-N 458.562 0.778 0 40 JCAB Cc1c(C)[n+]([O-])c([C@H](c2ccc(OC(F)(F)F)cc2)C2C(=O)NC(=O)NC2=O)n1CCO 524733380 MMUGYPHTFPMMCM-CYBMUJFWSA-N 456.377 0.743 0 40 JCAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 8740164 DAWHFJMVWWCEIH-FGQYTZQDSA-N 472.446 0.930 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccncc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccncc1 8742301 IKRONQPTJBUHJY-MAUBAPBLSA-N 478.530 0.730 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O 8966005 RAEQAIQGPAMFTL-UHFFFAOYSA-N 494.526 0.388 0 40 JCAB CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)C2CC2)CC1 14083513 ASNYPZCGORRRCI-KRWDZBQOSA-N 455.964 0.954 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C)c(Br)c3C)[C@@H]2SC1 22745019 MXRRTBVWHFTHHM-CJNGLKHVSA-N 487.332 0.564 0 40 JCAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 25051688 UTGIZNRXKCAFIQ-OAHLLOKOSA-N 461.631 0.406 0 40 JCAB COC(=O)[C@@H]1O[C@H](Oc2ccc3ccc(=O)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 77293396 GREJSCHGTQAQIT-YHZBMZHBSA-N 478.406 0.865 0 40 JCAB in-vitro C[C@@]1(O)CN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC[C@H]1n1cnc2c(N)nc(N)nc21 257294134 QSRJMZDLBIIFCW-LRTDBIEQSA-N 485.549 0.160 0 40 JCAB Cn1c(SCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F 3387041 QZDGSUWRIRFMPM-UHFFFAOYSA-N 462.463 0.119 0 40 JCAB COC(=O)C1CCN(C(=O)CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1 8990400 XTALIQVPUZWIOK-KRWDZBQOSA-N 451.545 0.615 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2cccs2)cc1 12080684 FXYVHPSQUKONSN-MRXNPFEDSA-N 453.542 0.579 0 40 JCAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12791663 PQGZRWHPMOMHTL-GOSISDBHSA-N 478.527 0.471 0 40 JCAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 13023275 WZYSFUWGDVVOFD-RHSMWYFYSA-N 490.575 0.804 0 40 JCAB CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)CC1 25189203 SLZGSHJGGBXFPJ-UHFFFAOYSA-N 466.560 0.890 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)CC2)cc1 36384816 UOJAVJYKMLPURS-SFHVURJKSA-N 485.628 0.570 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 36411684 CDLMQSSFJCERSO-JRSUCEMESA-N 452.412 0.961 0 40 JCAB O=C(COc1ccc(-n2cccn2)nn1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224334625 AXAFYPGUMVSBQV-UHFFFAOYSA-N 451.491 0.017 0 40 JCAB C[C@]1(c2ccc(F)c(Cl)c2)NC(=O)N(CC(=O)N2CCC[C@]3(C2)NC(=O)NC3=O)C1=O 1618656315 UMRWWCHAYOAGNW-RTBURBONSA-N 451.842 0.447 0 40 JCAB COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C2 8829777 QVGFPTYGKPLXPK-NUGKZAMTSA-N 452.456 0.009 0 40 JCAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C 9125395 XZWSSVMKQXXSMN-KRWDZBQOSA-N 482.541 0.697 0 40 JCAB O=C1CN(S(=O)(=O)c2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)CCN1 24752165 DXIZIWVMNGROGT-UHFFFAOYSA-N 464.588 0.572 0 40 JCAB COc1cc2c(cc1OC)N1C(=O)C[C@@H](OCC(=O)O)[C@H]3[C@@H]4C[C@@]5(CCN5C(=O)C4=O)[C@@H]2[C@H]31 100249710 RXLPSBUAFKMRNI-ZBAXFNNCSA-N 456.451 0.566 0 40 JCAB CCc1nc2ccccc2n1CCC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c(N)nc(N)nc32)C1 257262090 LJZSHOFIZXPUSE-XDVIXQCFSA-N 493.572 0.878 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccncc1 6545900 IKRONQPTJBUHJY-NOCRFKNCSA-N 478.530 0.730 0 40 JCAB Cc1cccc(NC(=O)CNC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)c1 12776525 FBVHUCWENIKCFN-HMPZBHLVSA-N 477.514 0.562 0 40 JCAB CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c(=O)[nH]c1=O 13101922 JQHTWAJRUVEUGC-UHFFFAOYSA-N 487.941 0.511 0 40 JCAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1 13722661 QZKXHTWZJKKQAS-TZMCWYRMSA-N 450.560 0.115 0 40 JCAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 16401814 CDZOFFVXEZVSGD-OAQYLSRUSA-N 460.512 0.721 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 216418668 BUBZEIBQUHKWFG-OAHLLOKOSA-N 490.604 0.173 0 40 JCAB CS(=O)(=O)Nc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224452416 BJWBWUZJBFCXCS-UHFFFAOYSA-N 483.568 0.888 0 40 JCAB Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3cccc(OCCN(C)C)c3)C[C@H]2O)c(=O)nc1O 257300788 RVRGCDKXVVISTB-MFSJNOQSSA-N 474.558 0.614 0 40 JCAB COc1ccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N(C)C 257319373 VSDAKVVXDKIWCE-UHFFFAOYSA-N 476.554 0.468 0 40 JCAB COCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 2037946965 LBWDZBKCSDLVEI-HSZRJFAPSA-N 483.631 0.628 0 40 JCAB O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9425351 WNVAFGZFHJLZRX-UHFFFAOYSA-N 486.510 0.543 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 9953757 PBOJSWJEMQKJON-OAQYLSRUSA-N 480.543 0.765 0 40 JCAB Cn1c(=O)n([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)c2ccccc21 12885444 XCCPELSYJIDVCL-HKUYNNGSSA-N 481.509 0.502 0 40 JCAB biogenic Cc1cc(=O)n2nc(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2n1 21580634 KPZNWMAGNLKJRM-UHFFFAOYSA-N 463.570 0.971 0 40 JCAB CCCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)[C@H]1CCS(=O)(=O)C1 22613315 ACRJERIRLOPKJU-INIZCTEOSA-N 489.616 0.782 0 40 JCAB CCOC(=O)/C=C1\NC(=O)N(CCCCCCN2C(=O)N/C(=C\C(=O)OCC)C2=O)C1=O 104183591 RQEBZMCVKXZMME-XSYHWHKQSA-N 450.448 0.544 0 40 JCAB COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@@H]21 238755672 PCIXSTFFMHVOMF-QJQGZMQMSA-N 462.451 0.492 0 40 JCAB biogenic,in-vitro CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3ccccc3F)cc2OC[C@]2(C[C@H](O)[C@H](O)C2)C1 253405647 SVLKYHDXGRSLQV-GJPCKUABSA-N 480.558 0.958 0 40 JCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 12140218 IVZNCUSCYFSGDP-IBGZPJMESA-N 479.486 0.724 0 40 JCAB Cn1c(=O)oc2ccc(S(=O)(=O)NCCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc21 12428023 COCHSHYWRASMEG-UHFFFAOYSA-N 481.552 0.673 0 40 JCAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCCN1CCOCC1 22851097 LLQSXTAYCYUPBM-GOSISDBHSA-N 452.577 0.185 0 40 JCAB CC(C)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)CC1 31580987 OOWRRWLAEBRHTC-QGZVFWFLSA-N 471.601 0.985 0 40 JCAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc(C(=O)OC)c1 38828163 GIOPYHFUVMSVMR-CQSZACIVSA-N 485.453 0.244 0 40 JCAB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1)[C@H]2C(=O)OC 103885330 YEGXVLDEOIDHGW-LKWXZSNBSA-N 462.451 0.888 0 40 JCAB CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2)OC[C@@H](O)[C@@H]1O 238809190 LVBLYMQWWGLBRE-UPGSQAFJSA-N 798.964 0.659 0 40 JCAB COc1ccc([C@@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2oc(C)cc(=O)c2O)cc1 1547139224 PLVGXJXXRCPDKE-QGZVFWFLSA-N 455.467 0.898 0 40 JCAB biogenic CC(C)NC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C1 4277989 WYDRQLKPTPWMKV-WOJBJXKFSA-N 485.589 0.903 0 40 JCAB biogenic,in-vitro O=C(CCNS(=O)(=O)c1ccccc1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12875104 QDUCHPYWMNNWFL-UHFFFAOYSA-N 473.598 0.754 0 40 JCAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(CC(=O)NC4CC4)CC3)C2)cc1 14251011 UXQKSMCJSVPYGW-QGZVFWFLSA-N 464.588 0.519 0 40 JCAB COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccn4)CC3)[C@H](O)[C@@H]2O)cc1 15675292 PSSASBMZLDDJEZ-JFSTXAPLSA-N 470.526 0.048 0 40 JCAB biogenic,in-vitro CN1CCN(CC[C@H](O)COc2ccc(OC[C@H](O)CCN3CCN(C)CC3)cc2)CC1 22924032 SLVBIVRXIBXHHB-SZPZYZBQSA-N 450.624 0.441 0 40 JCAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1 25033503 OBAFXEZXRDXPHG-MRXNPFEDSA-N 453.542 0.319 0 40 JCAB CCOC(=O)N1CCC(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1 31772853 VRDAQZITRHFFSB-KRWDZBQOSA-N 494.613 0.547 0 40 JCAB C[C@]1(O)COC2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21 257225332 FFTFYNULQPUFOQ-QQMNAOGKSA-N 496.572 0.340 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 4312950 ZNGSWWBLRUGTDZ-ICSRJNTNSA-N 497.639 0.690 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccc(OC)c2)cc1 9576527 KDOGKCVKEWZWPK-FQEVSTJZSA-N 477.539 0.874 0 40 JCAB CCOC(=O)/C=c1\s/c(=C\c2ccc(OC(F)F)c(OC)c2)c(=O)n1CC(=O)N1CCOCC1 12528761 NWHIELCBVDBDQA-KODDWTJMSA-N 498.504 0.551 0 40 JCAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1ccc2c(c1)OCO2 20101177 HYCNSNSMOISSAH-SFHVURJKSA-N 480.525 0.288 0 40 JCAB Cc1nnsc1C(=O)NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21 35590518 MKATVSNJOWSKKT-UHFFFAOYSA-N 451.520 0.533 0 40 JCAB NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575420336 AXKDSCGKMAOQJJ-GHMZBOCLSA-N 492.211 0.319 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1 4195105 UHDYXJDGSQVVKG-INIZCTEOSA-N 465.553 0.902 0 40 JCAB Nc1nc(SCC(=O)c2ccc(Cl)cc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 4705724 QDBRUZPWLQYBHM-VYHVBIQSSA-N 451.892 0.648 0 40 JCAB Cc1ccnc(SCCn2c(N3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 9518722 KOZBZMJSFSIGPB-UHFFFAOYSA-N 496.553 0.869 0 40 JCAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccccc2SCC(N)=O)C1=O 9531191 WMBPTPYSADERCS-OAQYLSRUSA-N 480.510 0.645 0 40 JCAB CS(=O)(=O)CC[C@H]1NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 12996554 PBADHNKMROSCGO-CABCVRRESA-N 451.501 0.476 0 40 JCAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(=O)n(C)c1=O 13129369 BDPWOEMSTZZVOP-UHFFFAOYSA-N 466.516 0.075 0 40 JCAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 15410793 JDYDFPJRMAINRX-GOSISDBHSA-N 457.940 0.398 0 40 JCAB O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 28650529 PVPDIJGSCANSAG-JSFAVJLPSA-N 476.522 0.808 0 40 JCAB biogenic,in-vitro O=C(C1=NN(c2ccccc2)C(=O)CN1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 32671031 UGLOUUJDUBKZLK-UHFFFAOYSA-N 463.466 0.748 0 40 JCAB O=C(C(=O)N1CCN(S(=O)(=O)c2csc(-c3ccc(F)cc3)n2)CC1)N1CCOCC1 58162505 XYUJZSLKRAIMOA-UHFFFAOYSA-N 468.532 0.641 0 40 JCAB CC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21 104530151 FCJTUYFPCAKATI-SBHAEUEKSA-N 488.651 0.795 0 40 JCAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 105888723 WMDMVCXDNHULKA-SQGPQFPESA-N 488.566 0.826 0 40 JCAB CCCCCn1c(-c2ccncc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 239807970 KDWMQRGEKPTREF-OGJJZOIMSA-N 451.549 0.782 0 40 JCAB O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCOCC4)C[C@@H]13)CC[C@@H]2O 253396193 DHJUCNOFAGTERD-XHRGMSINSA-N 473.570 0.799 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)N2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)n(C)c1=O 257239707 HQKPFUJNPGUSED-UZEJHQAJSA-N 478.553 0.705 0 40 JCAB Cc1c(NC(=O)c2c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)cnn2C)cnn1C 2806407 CUGPYRSQSZSBBB-AWEZNQCLSA-N 489.562 0.487 0 40 JCAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O 14076609 MBOGAODQAUPWJV-UHFFFAOYSA-N 469.589 0.586 0 40 JCAB CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1 19961829 YDMIGEUDTPPYAQ-HXUWFJFHSA-N 481.553 0.956 0 40 JCAB NS(=O)(=O)c1ccc(OCCN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 40017885 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O=C(N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)N2C1)c1cccs1 15708146 IFFWYEDABCVAKS-OTWHNJEPSA-N 482.610 0.943 0 40 JCAB biogenic,in-vitro CCNC(=S)NCCN(CCN(CCNC(=S)NCC)C(=S)NCC)C(=S)NCC 16681742 SXIVGZGZGQLZIO-UHFFFAOYSA-N 494.826 0.347 0 40 JCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1 21010518 FDOCKQXLDDYWJL-OAHLLOKOSA-N 476.602 0.028 0 40 JCAB CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3nc4ccccc4n3C)N2C)CC1 22921183 QTNBGUUTHPAGBP-VNZMSGEBSA-N 467.618 0.501 0 40 JCAB biogenic,in-vitro NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)[nH]c4ccccc4c3=O)CC2)cc1 28881018 NUISLDYPTNYMLW-UHFFFAOYSA-N 485.522 0.215 0 40 JCAB CN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)C(=O)CN1C(=O)CCOc2ccccc21 32748155 DTGINVXDFUPZBG-UHFFFAOYSA-N 473.574 0.319 0 40 JCAB COc1ccc(CC(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCOCC1 32967026 QZYKZVLZLZGPOT-LJQANCHMSA-N 481.571 0.108 0 40 JCAB COCCCNC(=O)CN1CCN(c2ncc(C(=O)NCc3ccccc3F)c(N)n2)CC1 67336663 ARMUISIYJGZOMN-UHFFFAOYSA-N 459.526 0.403 0 40 JCAB COC(=O)c1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc(C(=O)OC)c1 102365920 BVXKWWAVALYFFQ-IYBDPMFKSA-N 458.423 0.693 0 40 JCAB Cc1cc2nc(C)n(CC(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)c2cc1C 257246216 ITCVNILXVSBNLW-KBMIEXCESA-N 493.568 0.933 0 40 JCAB CN1C(=O)[C@H](C(c2cccc(C(F)(F)F)c2)[C@@H]2C(=O)NC(=S)N(C)C2=O)C(=O)NC1=S 3004230 HTEOZKCBANPDNI-GHMZBOCLSA-N 472.470 0.768 0 40 JCAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCc1ccccn1 9519509 UTSGZUHZTCSYNU-GOSISDBHSA-N 450.492 0.699 0 40 JCAB Cn1cccc1C(=O)NC(=O)COC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br 11437575 NTSROPLISSGVTF-UHFFFAOYSA-N 494.270 0.844 0 40 JCAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(S(N)(=O)=O)CC2)cc1 12771488 DCEUOISGGRBNME-UHFFFAOYSA-N 481.600 0.267 0 40 JCAB COc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(OC)c(C(=O)O)c2)cc1C(=O)O 226857176 VGOPQOXCNGDSBH-UHFFFAOYSA-N 488.496 0.357 0 40 JCAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 643559761 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CN(C(=O)c1cccc(OCCN2CCCC2)c1)[C@H]1CC[C@@](O)(Cn2ccc(O)nc2=O)[C@H](O)C1 257331250 XRZFJBWWIQHPKJ-PIBDYAPNSA-N 486.569 0.840 0 40 JCAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)CCn3ccnc3)CC2)CN1 643565688 HNCFWVDVDGDSHQ-VQTJNVASSA-N 456.543 0.745 0 40 JCAB CC(C)[C@H](NC(=O)N[C@@H](C(=O)O)C(C)C)C(=O)N[C@H]1C=CCCNC(=O)C=C[C@@H](C(C)C)NC1=O 936069822 RUWSLQOIGKYPEZ-QGZVKYPTSA-N 493.605 0.677 0 40 JCAB biogenic,in-vitro Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccn(C)n4)[C@H]3SC2)s1 2735511 KWPDSJUVTPCPTN-QMTHXVAHSA-N 452.543 0.725 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c(=O)n(C)c1=O 3272322 AKFAMRMMIZUNGM-UHFFFAOYSA-N 490.472 0.545 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)cc1 6498830 JBVYQRVULSHIBU-YJBOKZPZSA-N 451.545 0.976 0 40 JCAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1)Nc1ccc(Cl)cc1 20676605 KBGWIDJBKUFNRM-GOSISDBHSA-N 471.949 0.608 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 34187326 CDLMQSSFJCERSO-YMQHIKHWSA-N 452.412 0.961 0 40 JCAB biogenic NC(=O)CNC(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 40119338 UOFDPAXLTGGGHW-UHFFFAOYSA-N 494.520 0.897 0 40 JCAB O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cnc4ccccc4c3)C2)C1=O 225393253 DOWZYRBSTHWXPK-IRLDBZIGSA-N 477.565 0.606 0 40 JCAB biogenic,in-vitro CC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 585282373 IMHJRWIAWAFVAW-NRFANRHFSA-N 457.568 0.832 0 40 JCAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)N[C@H](CO)Cc1c[nH]c2ccccc12 591561398 JRJYJOWDXQIIBG-IBGZPJMESA-N 486.598 0.918 0 40 JCAB Nc1nc(O)c2c(n1)NC[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)N2C=O 8655685 GOPPVQOEWUBPLM-UONOGXRCSA-N 487.473 0.071 0 40 JCAB CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cc(S(=O)(=O)N3CCCC3)ccc1=O)n2C 8719960 ORZTYOOUUAHARO-UHFFFAOYSA-N 462.532 0.218 0 40 JCAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc1O2 13721512 LXHXODALHXJLRP-OAHLLOKOSA-N 450.513 0.715 0 40 JCAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14129211 IFRKXKOSNVPANQ-QZTJIDSGSA-N 489.550 0.632 0 40 JCAB COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3ccc(C)cc3)[C@@H](O)[C@H]2O)CC1 20464475 HIHSGMSWZVPERG-TVYALGDOSA-N 483.565 0.962 0 40 JCAB biogenic,in-vitro CCOC(=O)C1=C(COC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)NC(=O)N[C@@H]1c1ccccc1 22133507 BHWWVEQWRYMCAT-GNISGLHKSA-N 468.466 0.512 0 40 JCAB CC(C)OC(=O)[C@H]1OB(B2O[C@H](C(=O)OC(C)C)[C@H](C(=O)OC(C)C)O2)O[C@@H]1C(=O)OC(C)C 169807853 GDBJZTBFVNVAPH-YHUYYLMFSA-N 486.088 0.416 0 40 JCAB O=S1(=O)CC[C@H](N(N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Br)cc2)C1 575425107 XNWDHIFALIYWGK-OLZOCXBDSA-N 487.419 0.319 0 40 JCAB COc1ccc([C@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2oc(C)cc(=O)c2O)cc1 1547139222 PLVGXJXXRCPDKE-KRWDZBQOSA-N 455.467 0.898 0 40 JCAB biogenic CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)c2ccccc2Br)[C@@H](O)[C@H](O)C1)C(N)=O 3838858 MLFAAHRNZPNXQO-QBPKDAKJSA-N 468.348 0.616 0 40 JCAB biogenic,in-vitro O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12 4018724 BAIAFWNWTHLWBX-VFMKGFAKSA-N 458.419 0.410 0 40 JCAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1 8626232 PYTSBSJWSVSOMU-UHFFFAOYSA-N 465.528 0.684 0 40 JCAB O=C1COc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1 8706612 NBXBXJGHFPFINL-UHFFFAOYSA-N 453.498 0.839 0 40 JCAB COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 12406233 HJXMUXWOPDHTQS-VIYGXFRKSA-N 453.444 0.730 0 40 JCAB Cc1oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 12658620 GGRWRHLHBYOJFX-MWFZDGHISA-N 472.446 0.718 0 40 JCAB biogenic O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)C1=CN2CCS(=O)(=O)N=C2C=C1 12809975 POGYSNRKUWTEEA-UHFFFAOYSA-N 452.514 0.613 0 40 JCAB C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)cc2)C1 13510338 OVIQGGHHKWGRSU-HNNXBMFYSA-N 465.619 0.373 0 40 JCAB O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 20465376 KIXAYUBERZVXCX-CLAROIROSA-N 465.547 0.415 0 40 JCAB biogenic,in-vitro CC(C)NC(=O)N1CCC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1 1548888779 ACTCZOWFXMOXMS-SJORKVTESA-N 480.587 0.662 0 40 JCAB C=CC(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 1623721118 ISPUWIUXQKYGEE-UHFFFAOYSA-N 456.908 0.148 0 40 JCAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1 9439608 SZDARPIKYHKBOA-MDZDMXLPSA-N 492.554 0.410 0 40 JCAB CCOc1ccc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1 9619439 YEXUAWSYMHFRGE-INIZCTEOSA-N 459.590 0.927 0 40 JCAB CCS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1 10443660 KLPPQSDKYHYOGG-UHFFFAOYSA-N 489.616 0.598 0 40 JCAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)cnc4ccccc43)CC2)c1 15091997 ARMKZSWRORUSQZ-UHFFFAOYSA-N 472.523 0.947 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnnn4)cc3)CC2)cc1 20427024 IYRNTPWYRXEMLY-UHFFFAOYSA-N 455.500 0.767 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)n2c1 22069508 FFJVWRATNKSADI-STQMWFEESA-N 475.618 0.544 0 40 JCAB COC[C@@H]1O[C@H](O[C@H]2OC(=O)C([C@H](O)c3ccccc3)=C2c2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O 35270828 UCFGUMMLHWLLKJ-JVMIVFNJSA-N 499.516 0.671 0 40 JCAB biogenic,in-vitro COc1ccc(-c2nc(S[C@@H](C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9382397 MSAVBVWSQZIBSZ-HNNXBMFYSA-N 457.512 0.841 0 40 JCAB CCN(C(=O)Cn1nnc(-c2cccs2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9868264 IIQROXLEQMDHCS-UHFFFAOYSA-N 452.500 0.935 0 40 JCAB Cc1nn(C)c(C)c1C(=O)OCC(=O)N1CCN(C(=O)COC(=O)c2c(C)nn(C)c2C)CC1 10952943 KTYLYCTVYXHTCF-UHFFFAOYSA-N 474.518 0.072 0 40 JCAB COc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1 14232804 PAPZTTUVZOMIMS-UHFFFAOYSA-N 468.509 0.752 0 40 JCAB O=C(C1=NN(c2ccccc2)C(=O)CN1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 32713349 FKVJEKLIBSAUGW-UHFFFAOYSA-N 463.466 0.748 0 40 JCAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1 35307756 YJOINYJWBSTBNV-UHFFFAOYSA-N 494.614 0.987 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NCCN1C(=O)CSC1=O 35361556 KFKUGIZNXWOZNQ-UHFFFAOYSA-N 466.585 0.293 0 40 JCAB COCCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)ccc1=O 40146611 ZZPWACOUVVHWEY-UHFFFAOYSA-N 463.512 0.413 0 40 JCAB COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)c(OC)c1 575426009 KKGSRMFRVXCJBJ-INIZCTEOSA-N 462.590 0.604 0 40 JCAB COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1OC 2060989916 SXHOGLPTLQBGDO-UVZXHEEFSA-N 464.467 0.307 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 4312949 ZNGSWWBLRUGTDZ-QUCCMNQESA-N 497.639 0.690 0 40 JCAB CN1c2c([nH]c(N)nc2=O)NC[C@H]1CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 8628601 KCPBTDJBDDCNQE-KGLIPLIRSA-N 473.490 0.132 0 40 JCAB biogenic,in-man O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)NCc1ccc2c(c1)OCO2 9335145 BSXBCUKUGYCTOA-UHFFFAOYSA-N 462.480 0.909 0 40 JCAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 20638753 HZRVGUAZFHTLFV-IBGZPJMESA-N 467.526 0.702 0 40 JCAB Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)n(C)c2n(C)c1=O 33274160 USVOTNFAGJZPAK-UHFFFAOYSA-N 487.582 0.616 0 40 JCAB C[C@@]1(O)C[C@H](O)CN(C(=O)c2ccc(OCCCN)cc2)C[C@H]1n1cnc2c(N)ncnc21 257315260 VAOCRJKHMTWRBW-LBUQITIBSA-N 455.519 0.335 0 40 JCAB Nc1nc(O)c2nc(CCNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 8626489 QXARTGUOGAZGKO-CYBMUJFWSA-N 455.431 0.410 0 40 JCAB CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 9863156 NXBIRKCRQOMVOF-UTKZUKDTSA-N 489.558 0.101 0 40 JCAB Cc1ccc(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10274162 DBHPKKGZWCPDLA-QGZVFWFLSA-N 456.547 0.242 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C(=O)c3c(C)nn(C)c3C)CC2)cc1 12749361 WTNILOSVWMVJBX-UHFFFAOYSA-N 462.528 0.604 0 40 JCAB CC(C)[C@H](NC(=O)N[C@@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@@H](C(C)C)NC1=O)C(C)C)C(=O)O 38139040 RUWSLQOIGKYPEZ-JRYUVYKXSA-N 493.605 0.677 0 40 JCAB biogenic,in-vitro CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc21 38755893 CWSCPAVFFSCITK-IBGZPJMESA-N 481.552 0.873 0 40 JCAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc(C(=O)OC)c1 38828164 GIOPYHFUVMSVMR-AWEZNQCLSA-N 485.453 0.244 0 40 JCAB CCOC(=O)Cn1nnnc1CN(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57640564 LOZGBABEIBPGPB-UHFFFAOYSA-N 458.475 0.234 0 40 JCAB Cc1ccc(Cl)cc1S(=O)(=O)N(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 575424517 ATNJWLMTECPCKL-ZIAGYGMSSA-N 456.995 0.518 0 40 JCAB COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585281795 ATMCDNYDIQRUNL-RUZDIDTESA-N 477.602 0.577 0 40 JCAB COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1S(C)(=O)=O 4147984 GWSGUJNNRPHVIL-RTBURBONSA-N 489.554 0.460 0 40 JCAB biogenic,in-vitro COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1 5855487 JEKRTKPFPZXYQP-WDSOQIARSA-N 497.637 0.258 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1 8687972 PSHPUHPVHORZAN-UHFFFAOYSA-N 474.539 0.815 0 40 JCAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1)[C@@H]1CCS(=O)(=O)C1 12801902 ZEXUNQRESGWVFW-DGCLKSJQSA-N 466.965 0.829 0 40 JCAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCCCO 13624628 AODMHAAUOOVWGI-UHFFFAOYSA-N 455.562 0.097 0 40 JCAB COCCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 15221871 MNCXFBBPERUXNU-FQEVSTJZSA-N 481.596 0.903 0 40 JCAB CN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C[C@@H]2CCCO2)CC1 20080959 KDQFXVZMLGCZKN-MGPUTAFESA-N 453.503 0.759 0 40 JCAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](CCCNC(=N)N)C(=O)O)CC1 32109441 AMJCPPMNFSIXHV-CRAIPNDOSA-N 490.561 0.373 0 40 JCAB biogenic COCCN(C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32994559 UTTCEDPYDAMUIK-HUUCEWRRSA-N 461.519 0.096 0 40 JCAB Cn1cc([C@@H](C(=O)O)N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c2cc(C(=O)O)ccc21 36365838 DEBIBEXKSPUJON-IERDGZPVSA-N 458.515 0.915 0 40 JCAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCOCC1 514465586 HPJIKDOCLFQKPR-UHFFFAOYSA-N 480.406 0.983 0 40 JCAB Cc1cccc(CCNC(=O)[C@@H]2CC(=O)N[C@@H](C)C(=O)NCCOc3ccccc3C(=O)N2)c1 643562240 LYZWTISKGCVCKB-PXNSSMCTSA-N 466.538 0.856 0 40 JCAB Nc1nc(O)c2c(n1)NC[C@H]1CCN(c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)CN21 8628704 ZAOSWIFZTRBHJY-ZIAGYGMSSA-N 471.474 0.281 0 40 JCAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(=O)n(C)c1=O 9283270 CLJBYLGNLGZEJT-UHFFFAOYSA-N 467.482 0.481 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CSc1cccc[n+]1[O-] 21129025 GAWVEFAEDQBCQW-UHFFFAOYSA-N 481.552 0.923 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(S(C)(=O)=O)CC1 24508086 BFTLVXMRJRSJJT-UHFFFAOYSA-N 458.606 0.685 0 40 JCAB CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c(Cl)c1 8628726 HEIKUPBGYGRQAK-CYBMUJFWSA-N 488.892 0.922 0 40 JCAB C[C@H](OC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](C)O)C(=O)NC(=O)NC1CCCCC1 9112541 FDENMSUHTOICSJ-GDZNZVCISA-N 473.523 0.944 0 40 JCAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1S(=O)(=O)N1CCOCC1 20487877 NXJWXLSKMIMBED-HNNXBMFYSA-N 490.604 0.173 0 40 JCAB COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)N[C@H](C)C(=O)N2CCCCC2)c1OC 40150241 FAGSZJSREVVIOG-OAHLLOKOSA-N 469.560 0.856 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 44699253 DUXJAHFLYZUOPT-CPYOPQHUSA-N 477.422 0.366 0 40 JCAB Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc(OCCN(C)C)cc3)C[C@H]2O)c(=O)nc1O 257293264 QOTSDGYHLUQXKV-MFSJNOQSSA-N 474.558 0.614 0 40 JCAB COC(=O)C[C@H](NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccc(Br)cc1 10737698 DAMVQKIFEXCRJQ-ZDUSSCGKSA-N 478.303 0.617 0 40 JCAB C[C@@]1(CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)NC(=O)NC1=O 12792081 VILLVNBXWDGAGF-QFIPXVFZSA-N 459.572 0.757 0 40 JCAB COc1cc([C@@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O 31159723 CYGIJEJDYJOUAN-BHOVNBGZSA-N 482.441 0.991 0 40 JCAB biogenic,in-vitro C[C@H](CNS(=O)(=O)c1c[nH]c(C(=O)NC[C@@H](C)CN2CCCC2=O)c1)CN1CCCC1=O 57993605 DRJQNKQQNKIRAV-HZPDHXFCSA-N 467.592 0.540 0 40 JCAB CC(C)c1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1 575422729 NCTXASWINXETRV-CVEARBPZSA-N 450.604 0.680 0 40 JCAB CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 620199358 VLULQTGISAMZBP-GOSISDBHSA-N 452.577 0.428 0 40 JCAB CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(C)C)C(=O)O 6190719 KITUNTLZXUHISK-RDHVGXOVSA-N 472.535 0.749 0 40 JCAB CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)CC1 9291176 JXSCXCHMDGSMIB-QGZVFWFLSA-N 456.547 0.324 0 40 JCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9465836 QYPBCNGWTDEXNC-UHFFFAOYSA-N 460.556 0.873 0 40 JCAB Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1 12603536 QXZPHYBRBCTGLI-IZZBFERCSA-N 452.504 0.608 0 40 JCAB biogenic,in-vitro Cn1c(CNC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(F)cc2)cc(=O)n(C)c1=O 13592776 MPFCBWLXEQHCHX-FQEVSTJZSA-N 452.486 0.810 0 40 JCAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc2c(c1)OCO2 13636567 ISLVSJAHCMIQNM-KRWDZBQOSA-N 497.508 0.122 0 40 JCAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14170736 XPAULKFNBGNIIC-ROUUACIJSA-N 471.601 0.089 0 40 JCAB Cn1c(=O)c2ccc(C(=O)N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)nc2n(C)c1=O 23075842 NUMQZQZLSBGRHW-UHFFFAOYSA-N 454.462 0.168 0 40 JCAB COCCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23644701 JGYXHZMVCAQCDD-UHFFFAOYSA-N 490.546 0.228 0 40 JCAB CC(C)CN(C(=O)CN1CCN(C(=O)C2CC2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 35286993 SSTNRLVTZUZIRM-UHFFFAOYSA-N 482.585 0.710 0 40 JCAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1C[C@@H]1CCCO1)OCCO3 57640506 HSYFUGGXHYGVCP-KRWDZBQOSA-N 456.503 0.849 0 40 JCAB Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)c(C)c3cc2c1C 12864320 CMGBUQIVQLOQST-UHFFFAOYSA-N 471.466 0.830 0 40 JCAB biogenic CCCCn1c(N)c(N(CCOC)C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c(=O)[nH]c1=O 14624466 CDDOVYUHIPVFDF-UHFFFAOYSA-N 485.538 0.358 0 40 JCAB COc1cc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccn2)cc(OC)c1 20465906 KFNVWJMDFUGDKB-CLAROIROSA-N 460.531 0.884 0 40 JCAB biogenic,in-vitro O=C(CN1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1)N1CCOCC1 22914440 UCORAVTXNCWNHS-FQEVSTJZSA-N 458.559 0.598 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)C[C@@H](C)O1 32809852 OSZMMYCVLCUEAF-USTZCAOPSA-N 470.592 0.050 0 40 JCAB COc1ccc([C@@H]2C[C@H](C(=O)N3CCC4(CC3)OCCO4)N(C)S(=O)(=O)N2)cc1OC 57730391 RGXLXDUYBPGBJB-JKSUJKDBSA-N 455.533 0.649 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 95921445 PQXVOALTWKYYIH-YRIDSSQKSA-N 468.411 0.632 0 40 JCAB C[C@]1(O)C[C@@H](O)CN(C(=O)c2ccc(OCC(=O)O)cc2)C[C@@H]1n1cnc2c(N)ncnc21 257294541 QUQJYJUZTXHACL-CGSMKXTHSA-N 456.459 0.071 0 40 JCAB C[C@]1(O)C[C@@H](O)CN(C(=O)CCn2cnc3ccccc32)C[C@@H]1n1cnc2c(N)ncnc21 257295079 QWXLKOZYGVSCRL-UVQUFPMPSA-N 450.503 0.734 0 40 JCAB Cc1nnc(SCCn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1 9453141 MHAQUSFXPBVGHW-UHFFFAOYSA-N 464.577 0.088 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc(Br)c(C)n3)[C@@H]2SC1 13640284 JAZFJYBKBDRDDW-CVKUXFQVSA-N 487.332 0.817 0 40 JCAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1 22610408 YWDKOCZFMYLASS-OAHLLOKOSA-N 467.486 0.495 0 40 JCAB CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OCCNC1=O 643564936 OFOZSGZJCPMSOH-PMACEKPBSA-N 489.617 0.673 0 40 JCAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1 3342018 FYXVHZIANNEGFK-MRXNPFEDSA-N 497.323 0.928 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@H](O)COc1ccc2ccccc2c1 4038257 ZHGRSWTUEODVFP-KRWDZBQOSA-N 451.483 0.853 0 40 JCAB COCC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@@H]1C(=O)N[C@H](Cc1cccnc1)C(=O)OC 4147974 QBIPWMKSTVUMAD-WOJBJXKFSA-N 483.525 0.673 0 40 JCAB biogenic,in-vitro O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)NN1C(=O)NC2(CCCCC2)C1=O 8726696 PZVYXAXGAWGRCK-NSHDSACASA-N 457.534 0.425 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccco2)cc1OC 12080669 IJBQJQCVTJOXQU-KRWDZBQOSA-N 453.473 0.076 0 40 JCAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12919844 ITEHYDQXMBNABF-OAHLLOKOSA-N 468.557 0.575 0 40 JCAB O=c1nc[nH]c2c1ncn2[C@H]1CC[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1 111443125 ZXZIQGYRHQJWSY-RNFRBKRXSA-N 476.168 0.141 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 9550385 GNKGZJDTJVHYKM-MRXNPFEDSA-N 490.538 0.949 0 40 JCAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 12777490 WLWCRMSFYNMUSN-JSGCOSHPSA-N 464.587 0.384 0 40 JCAB Cc1nc2ncnn2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12932834 CFFNITRXFJKUSI-UHFFFAOYSA-N 486.554 0.978 0 40 JCAB NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCS(=O)(=O)c4ccc(F)cc43)C2=O)cc1 14163521 ZAVGKXRUYZIOJT-HXUWFJFHSA-N 460.443 0.488 0 40 JCAB NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15968014 ORHJVSMPORUHHI-QAZBASSKSA-N 482.880 0.865 0 40 JCAB biogenic COc1ccc(CCN2C[C@H](C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)CC2=O)cc1OC 16047038 LLTYYIGWRRFWGB-QUCCMNQESA-N 459.543 0.945 0 40 JCAB CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H](OC(C)=O)[C@H]3[C@H](C[C@@H](C)[C@@H]12)OC(=O)[C@@H]3CN1CCOCC1 19703322 KVLRJOGIOLEIDD-RSQUBLDASA-N 453.532 0.767 0 40 JCAB biogenic NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 31773030 GQJMGEZMHBVKBR-MRXNPFEDSA-N 494.594 0.096 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(CC(=O)OC)[C@@H]2CCS(=O)(=O)C2)cc1 32900747 OTLHDYQIBYUYJY-VGMNTSGFSA-N 472.585 0.919 0 40 JCAB CCOc1cc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)ccc1OCC(=O)N1CCOCC1 62281958 NDYVSEPWBCDEKY-IBGZPJMESA-N 495.598 0.268 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1n1c(=O)oc2ccccc21 104195530 HWORAXWTMSRVHM-MFKWGIFDSA-N 464.427 0.423 0 40 JCAB O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3ccc(C4CCCCC4)cc3)[C@@H]2C1 575423071 NRDNIXVYMYMJML-IYWMVGAKSA-N 488.653 0.659 0 40 JCAB O=S(=O)(O)OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@H](O)[C@H]1O 22053056 FPLSCLTVKXSOHD-BCTPILQISA-N 488.696 0.590 0 40 JCAB CC(=O)N[C@H]1[C@H](OC(=O)c2cccc(O)c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 216306828 AXXCWWAHEDWVAB-MERXZDIISA-N 467.427 0.205 0 40 JCAB NC(=O)c1ncn([C@@H]2C[C@@H]3O[Sn](c4ccccc4)(c4ccccc4)OC[C@H]3O2)n1 263598123 HNUNUYQSRJIUEG-GXZLDDEJSA-N 499.115 0.337 0 40 JCAB COC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643565452 GNQVIVCNZPKGJQ-LQBOVUBWSA-N 488.585 0.804 0 40 JCAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccn(C)n4)[C@@H]3SC2)s1 2735510 KWPDSJUVTPCPTN-YGRLFVJLSA-N 452.543 0.725 0 40 JCAB OC[C@H]1O[C@@H](Oc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 11866779 QBGZOERJUNHHSQ-DODNOZFWSA-N 472.450 0.399 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@@]3(C)CCS(=O)(=O)C3)CC2=O)cc1 13101964 NSOGRHRWMLBUBQ-QRWLVFNGSA-N 471.601 0.763 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)N2CCN(c3ncccn3)CC2)CC1 14120337 RFWFPCIREFVGMR-UHFFFAOYSA-N 463.564 0.127 0 40 JCAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1Cl 20031422 OSYMGNWNEWRINJ-NSHDSACASA-N 461.949 0.979 0 40 JCAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)c1 22851736 ALRZCUVTXHEFMF-IBGZPJMESA-N 466.604 0.411 0 40 JCAB CCc1cccc(OC[C@@H](O)Cn2c(NCCCN3CCOCC3)nc3c2c(O)nc(=O)n3C)c1 23115117 WMWSQZWOLKNGIF-SFHVURJKSA-N 486.573 0.972 0 40 JCAB CCOC(=O)Cc1csc(NC(=O)C[C@H]2C(=O)NCCN2S(=O)(=O)c2ccccc2)n1 32074407 SAAUZSKZQKGDRM-HNNXBMFYSA-N 466.541 0.767 0 40 JCAB Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 222710810 NDSNAHFELXPVNF-UHFFFAOYSA-N 497.595 0.489 0 40 JCAB COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21 253613279 PCIXSTFFMHVOMF-COKUAPGDSA-N 462.451 0.492 0 40 JCAB biogenic,in-vitro Cn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)CCCc3nc4ccccc4n3C)C[C@@]2(C)O)n(C)c1=O 257252854 JWISPNRUBYDAFT-IQGLISFBSA-N 493.568 0.868 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)CCC(=O)O)CC2)OC[C@@H]1n1cc(Br)c(O)nc1=O 257298902 RNTXEKFDRFZATF-SJCJKPOMSA-N 474.308 0.650 0 40 JCAB CN(C)CCOc1ccc(C(=O)N2CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C2)cc1 643586566 QUOZUQFCWKFBKH-DXBBTUNJSA-N 454.564 0.103 0 40 JCAB N[C@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O 4962368 GWJGEAYYIHDOFO-CHWSQXEVSA-N 459.908 0.134 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](SC2=NC(=O)CS2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5540669 VBCOZGGZAXMRCW-DGVSKKNDSA-N 463.486 0.432 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(O)cc2)c(N)n(Cc2ccccc2)c1=O 9223320 QRTJMMVLAWFXKI-UHFFFAOYSA-N 467.434 0.559 0 40 JCAB CN(CC(=O)NCc1ccco1)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 9349551 SGVILUPCWOCHEX-UHFFFAOYSA-N 478.527 0.317 0 40 JCAB O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 9670850 RNLKJFUXOZUREY-UHFFFAOYSA-N 485.609 0.916 0 40 JCAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 12606130 TVLIUYWGNKBMME-QGZVFWFLSA-N 484.644 0.482 0 40 JCAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O 12995419 FVHSAYCQUPDRGX-HYBUGGRVSA-N 484.578 0.938 0 40 JCAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCOCC1)OCCO3 19292518 QEAQMBMTTPAYBH-QRWLVFNGSA-N 454.487 0.886 0 40 JCAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 20565845 OZXQHHMXGUAIRH-DTHKZBPFSA-N 496.495 0.681 0 40 JCAB CCOC(=O)CNC(=O)[C@H](c1ccc(F)cc1)N(CCOC)C(=O)c1snc(C(N)=O)c1N 6546954 NGWXBFHPEUWTQJ-INIZCTEOSA-N 481.506 0.473 0 40 JCAB CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2cc(S(N)(=O)=O)ccc21 8900090 CNQULOJAFZWVJR-UHFFFAOYSA-N 464.529 0.446 0 40 JCAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(C)cc1 12080775 HLQSDXCMGSTKGO-HXUWFJFHSA-N 461.540 0.826 0 40 JCAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N[C@H]1CCS(=O)(=O)C1 13135934 ILWDGSQMLWWVHP-IBGZPJMESA-N 492.575 0.894 0 40 JCAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 15544431 QXAHUDMKKPYBLC-DOTOQJQBSA-N 472.585 0.665 0 40 JCAB COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)N(C)C 23108605 CXTPWVDAINRAFX-LJQANCHMSA-N 460.556 0.848 0 40 JCAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 260888140 IBWPMWLJXRVZPA-KRWDZBQOSA-N 488.632 0.485 0 40 JCAB O=C(CCn1cccc1)N1CCCOc2ccccc2CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1 1615155195 KDKUJLNHPDBFOZ-SAZLYLDSSA-N 490.597 0.972 0 40 JCAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 8951896 GMFLGNRCCFYOKL-XEFZRUETSA-N 496.641 0.969 0 40 JCAB biogenic C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 12757092 IIIGKTWWUJTHCL-CZUORRHYSA-N 476.548 0.461 0 40 JCAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12925539 KXUXXXFIYQJKRQ-HKUYNNGSSA-N 466.535 0.481 0 40 JCAB 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0.786 0 40 JCAB CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 8740245 GWCQPUMHZWNQBC-ISQZKQDNSA-N 486.477 0.919 0 40 JCAB Cc1nnc(SC[C@H](C)Cn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 9518776 MOFRLGWIOWLAEW-SNVBAGLBSA-N 478.604 0.713 0 40 JCAB O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1cccc(Cl)c1 9593615 ZQIUOWNVTJWEJK-UHFFFAOYSA-N 465.919 0.851 0 40 JCAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(-n2cnnn2)c1 9647867 QLRFXXJFIRCAIS-OAHLLOKOSA-N 462.513 0.380 0 40 JCAB C[C@H](OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC(C)(C)C 21603857 MNONDTOJPUKIMC-GUTXKFCHSA-N 456.517 0.428 0 40 JCAB CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 40149526 KENJRQSLJSBZEF-RTBURBONSA-N 457.618 0.731 0 40 JCAB CN1CCN(C(=O)Cc2cccc(-c3nn4c(CC(=O)N5CCN(C)CC5)nnc4s3)c2)CC1 41127019 IDMBPUNHZMJAKG-UHFFFAOYSA-N 482.614 0.486 0 40 JCAB COc1ccc(OC)c(CNC(=O)c2cn3c(nc2=O)[C@]2(CCN(S(C)(=O)=O)C2)CC3)c1 306125917 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467.569 0.764 0 40 JCAB Cc1cnc2c(c1N1CCN(C(=O)c3ccco3)CC1)c(=O)n(CC(=O)NC(C)C)c(=O)n2C 23108518 RQEKQHJYIJKJMK-UHFFFAOYSA-N 468.514 0.484 0 40 JCAB CC(=O)[C@H](CCCCC[C@@H](C(C)=O)C1=Nc2nnc(N)n2C1=O)C1=Nc2nnc(N)n2C1=O 25573326 VKKGIKHWTYZLBN-QWRGUYRKSA-N 454.451 0.548 0 40 JCAB Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 253498241 GGRWRHLHBYOJFX-OLCDPMAZSA-N 472.446 0.718 0 40 JCAB CN(C)CCN1CCN(C(=O)c2nc([C@H]3CCCN(S(C)(=O)=O)C3)n3ccccc23)CC1 306140995 VINAWMLZOBXXJE-SFHVURJKSA-N 462.620 0.793 0 40 JCAB CCOC(=O)C1=c2s/c(=C\c3cccnc3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1cccnc1 6545889 BMMFSFJKCONAPU-IZNAZMGOSA-N 464.503 0.340 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)CN(CC)CC(=O)NC(C)(C)C)c(=O)[nH]c1=O 9394341 BLIFXEYXIIAEAA-UHFFFAOYSA-N 454.572 0.135 0 40 JCAB COc1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 9494242 HJXMUXWOPDHTQS-WHZJULEDSA-N 453.444 0.730 0 40 JCAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1 9518663 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CC(C)OC(=O)[C@H]1OB(B2O[C@@H](C(=O)OC(C)C)[C@H](C(=O)OC(C)C)O2)O[C@@H]1C(=O)OC(C)C 197958369 GDBJZTBFVNVAPH-RUPPMWDTSA-N 486.088 0.416 0 40 JCAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(S(=O)(=O)c1cccc(OC)c1)CC2 1772595561 FWYMLXNETYDMHN-LJQANCHMSA-N 452.577 0.281 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 6073887 AKVNMGYKMZDLSO-WHCFWRGISA-N 465.455 0.428 0 40 JCAB CCOC(=O)N1CCN(C(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)CC1 11758254 JQCUGMKWXGDPQP-UHFFFAOYSA-N 488.526 0.680 0 40 JCAB CC(=O)N[C@H]1[C@H](Oc2ccc(C=O)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12406475 FVQYHIYFHAVCLA-SRHPJPHMSA-N 451.428 0.534 0 40 JCAB Cn1cccc1C(=O)NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl 12543064 NETDHVOUSVZKDZ-UHFFFAOYSA-N 469.281 0.678 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCN(C(=O)c2ccco2)CC1 12753956 CZMIWXKLWLNSHL-SFHVURJKSA-N 477.587 0.869 0 40 JCAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14083323 URDDATDYTFWRHB-OAHLLOKOSA-N 492.019 0.306 0 40 JCAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1 14142131 PCOUYBLECLCWFD-JTQLQIEISA-N 483.362 0.461 0 40 JCAB CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 22797216 IDBJSJWKSXWTKD-SFHVURJKSA-N 468.510 0.865 0 40 JCAB CCC[C@@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O 23718808 OUBMBJMTTODXRP-INIZCTEOSA-N 452.533 0.832 0 40 JCAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(C(=O)COc4ccc(F)cc4)CC3)ccc21 27914786 GCQXXZHOHUVHDL-UHFFFAOYSA-N 462.503 0.928 0 40 JCAB COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3)oc2c1OC 31158506 WGCQDTNINMCFAY-PUIBNRJISA-N 460.435 0.656 0 40 JCAB biogenic COC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)CC1 32945488 VGPVIHLRBGWJRF-UHFFFAOYSA-N 497.570 0.342 0 40 JCAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 102358542 BODVBHMMZLTXTJ-KBPBESRZSA-N 460.439 0.917 0 40 JCAB COc1cc(C(=O)O)ccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 216303006 VGIDATFBPQRTDJ-SXFAUFNYSA-N 497.453 0.428 0 40 JCAB CN(C)S(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21 260833583 ZHPPHKHFUWCHEL-HXUWFJFHSA-N 460.556 0.878 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2nc(C)c(C)s2)CCCCOC[C@H](O)[C@@H]1O 643550405 GGZDQYYGXIPVQS-ZJOUEHCJSA-N 486.635 0.786 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1 8684638 FXKCPWRNMAGRPR-IBGZPJMESA-N 477.587 0.868 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O 9780985 YLLQAEZJZHWCSM-NRFANRHFSA-N 492.510 0.715 0 40 JCAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)C[C@@H](C)O1 12530221 TWSCQAGDCOUEHU-GASCZTMLSA-N 463.512 0.936 0 40 JCAB O=C(CN1CCN(C(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)CC1)NCc1ccccc1 14903373 YAVQNMWMJJTELL-UHFFFAOYSA-N 475.549 0.519 0 40 JCAB CNC(=O)CN1CCN(C(=O)c2cn(CCCOC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16839178 VQJSWXLMMWXLGQ-UHFFFAOYSA-N 466.542 0.679 0 40 JCAB COc1cc2ncn(CC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC 20736392 HDQPGQCOQQGPHS-UHFFFAOYSA-N 479.537 0.874 0 40 JCAB C[C@@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 23188723 YTQIWKAPXNPVMS-LLVKDONJSA-N 470.935 0.419 0 40 JCAB C[C@@H](NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccc(F)cc1 23985697 HYCUPUDQJYZISS-CQSZACIVSA-N 463.491 0.897 0 40 JCAB COC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 39146171 MHAQOFAFDHVKQE-KVIJGQROSA-N 483.382 0.479 0 40 JCAB in-vitro COC(=O)N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)CC1 49523022 LGYMTXWDPUORNO-UHFFFAOYSA-N 452.533 0.932 0 40 JCAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 102262760 VDIQJQLZZKLDAJ-AWEZNQCLSA-N 486.543 0.069 0 40 JCAB Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN3CCCC3=O)cc2)[C@@H](O)[C@@H]1O 257277237 NWZYKQMATIVFJT-DEPWHIHDSA-N 495.540 0.265 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O 257340390 ZFUZQLJXZNDPBU-SPEDKVCISA-N 492.960 0.952 0 40 JCAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1 499122470 UALZKYHSTOEATL-GOSISDBHSA-N 489.616 0.554 0 40 JCAB NC(=O)C1CCN(C(=O)[C@@H]2CN(Cc3ccnc(N4CCOCC4)c3)CC23CCOCC3)CC1 585101990 RDRWWQGOFWORRN-NRFANRHFSA-N 471.602 0.871 0 40 JCAB Cc1cccc2nc(C(=O)NC[C@H]3OC[C@@H](n4ccc(O)nc4=O)[C@@H]4OC(C)(C)O[C@@H]43)cn12 2037977741 BHCGOOJOPBOXRM-VVWQDTPRSA-N 455.471 0.795 0 40 JCAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CCC(NS(C)(=O)=O)CC1 11153652 NQSQVBJPSHMVJH-UHFFFAOYSA-N 458.606 0.230 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)cc1-n1cnnn1 12371419 BODQBSIPXYYBCP-UHFFFAOYSA-N 497.537 0.273 0 40 JCAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12675767 JPDXSTYGHHGGMM-UHFFFAOYSA-N 450.517 0.901 0 40 JCAB CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCN(S(C)(=O)=O)CC2)c(=O)[nH]c1=O 14108578 RKTMIVYADLQKLZ-UHFFFAOYSA-N 457.597 0.970 0 40 JCAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1cccc(O)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O 575424406 ABMLBMQFSZLUEI-SJORKVTESA-N 470.525 0.712 0 40 JCAB COc1ccc(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c(OC)c1 575424571 BJIJYLQIISTKJV-STQMWFEESA-N 453.560 0.069 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccccc2O)c(N)n(Cc2ccccc2)c1=O 9223314 LQCZRWXUDXYOAK-UHFFFAOYSA-N 467.434 0.559 0 40 JCAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C 10495478 JQFJRVWBWSQRRK-OAHLLOKOSA-N 469.564 0.865 0 40 JCAB CCn1cc(C(=O)NCCC(=O)NCCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3 13629231 OTCHHYSVYWVRBR-UHFFFAOYSA-N 458.515 0.709 0 40 JCAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)ccc1C 22000311 BDOTYHBXWAFIKP-CQSZACIVSA-N 476.559 0.972 0 40 JCAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc21 38755891 CWSCPAVFFSCITK-LJQANCHMSA-N 481.552 0.873 0 40 JCAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1cccc(CN2CCS(=O)(=O)CC2)c1 58229543 NDRFLLHWHZGFIW-NHCUHLMSSA-N 451.589 0.384 0 40 JCAB CC(=O)N[C@@H]1[C@@H](Oc2ccccc2C(=O)O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8834425 YWHNVIHLNZLULL-RFBJODPTSA-N 467.427 0.420 0 40 JCAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 8918304 RMVJOURLGRAWJE-GJZGRUSLSA-N 456.540 0.609 0 40 JCAB biogenic CCOc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1OCC 9125220 YAQCTMHNLHLQMK-LBPRGKRZSA-N 453.473 0.083 0 40 JCAB COCCN(C(=O)CSc1nnc(C(F)(F)F)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9390542 BZHWXTMUVPWWCE-UHFFFAOYSA-N 479.485 0.694 0 40 JCAB COc1ccc(CNC(=O)[C@H](C)OC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 12847938 AJIKIHXMRWKAQS-ZFWWWQNUSA-N 451.501 0.409 0 40 JCAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 13125852 SUHLNWWSMMSHRF-QHCPKHFHSA-N 484.534 0.749 0 40 JCAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]21 15958804 PVHFXTHSKZOUDZ-JPXDGAFASA-N 481.896 0.548 0 40 JCAB biogenic NC(=O)C1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]3CO[C@@H]2O3)CC1 20463919 DUINYFCSRAUFDR-MAPUTHEBSA-N 458.437 0.877 0 40 JCAB biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O 31156160 AKENCGNASJPQNR-LNNZMUSMSA-N 490.417 0.326 0 40 JCAB biogenic O=C(CSc1nnnn1C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9533321 WCZZTWNEOCUTCC-OAHLLOKOSA-N 470.552 0.616 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1OC 9600389 JKUYHNOPQYGDAO-FQEVSTJZSA-N 477.539 0.792 0 40 JCAB C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9787584 IDAUYHRHXGUGAR-ZDUSSCGKSA-N 494.551 0.723 0 40 JCAB C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)O 12886638 LTBXUHDCVKELTQ-IYOUNJFTSA-N 452.467 0.568 0 40 JCAB biogenic CCOC(=O)C1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 15934900 ISAYVVIERUKHHH-UHFFFAOYSA-N 483.543 0.610 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 224217192 JGZNWDXBKNKZAU-UHFFFAOYSA-N 499.567 0.627 0 40 JCAB CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O 2037883924 JGTSFIMFKSORAV-FCHUYYIVSA-N 456.478 0.530 0 40 JCAB O=C(O)c1ccc(N2C(=O)C[C@H](N(O)[C@@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)C2=O)cc1 2394055 OAYUHJAWOVHHHT-IYBDPMFKSA-N 467.390 0.738 0 40 JCAB NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 2644791 XHIFAXJGIKCGNG-BJMVGYQFSA-N 465.553 0.685 0 40 JCAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)NCC(=O)NCC(=O)OC(C)(C)C 8740207 ICVVFCNRRFDWDT-CABCVRRESA-N 464.519 0.380 0 40 JCAB biogenic Cn1c(=O)c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(N)n(Cc2ccccc2)c1=O 9398234 KSMKATURPLTDIZ-UHFFFAOYSA-N 492.410 0.784 0 40 JCAB CCN(C(=O)COC(=O)c1ccc(-n2cnnn2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9591085 ZYSXTIFTSUGIPP-UHFFFAOYSA-N 490.480 0.353 0 40 JCAB C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12803411 KTCXYYQWCIKQKO-CYBMUJFWSA-N 480.568 0.952 0 40 JCAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCN(S(=O)(=O)c2cccs2)CC1 13114769 HHKUJTNORFSVKY-UHFFFAOYSA-N 474.564 0.653 0 40 JCAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]21 15958848 GXXAHZABQHWCBG-DAKPEJIASA-N 495.923 0.938 0 40 JCAB biogenic COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1 34208990 YLYJXNTZVUEFJZ-DODNOZFWSA-N 460.435 0.656 0 40 JCAB Cn1c2c(c(=O)n(C)c1=O)[C@@](NS(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2 2372441 WTWCGOTVEVLXHK-AWEZNQCLSA-N 452.798 0.426 0 40 JCAB C[C@@H](NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)O)C(N)=O 3851924 MAXISSRPUJZKHT-BPGGQVGCSA-N 478.590 0.829 0 40 JCAB biogenic CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 9165214 UYTYIJNGNURXRT-UHFFFAOYSA-N 462.532 0.411 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CCCOc3ccccc3)s2)n(C)c1=O 9667425 BRTRGMVSQPIQJL-UHFFFAOYSA-N 455.500 0.936 0 40 JCAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(c4ccc(C(N)=O)cc4)C(=O)[C@H]31)C(=O)N2 15958453 SFUCAXVKIFFVGA-LHZHZUFTSA-N 481.896 0.548 0 40 JCAB biogenic COCCNC(=O)CN1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16839090 BGPYEHPWPDLDGS-UHFFFAOYSA-N 452.515 0.196 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)NCCc2ccccc2)cc1 36365244 JECGVJKRLQYXHI-HXUWFJFHSA-N 458.540 0.883 0 40 JCAB CC(=O)N[C@H]1[C@@H](OC(=O)c2cccc(O)c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 62725285 AXXCWWAHEDWVAB-HMPZBHLVSA-N 467.427 0.205 0 40 JCAB CN(C)S(=O)(=O)N1CCN(Cc2c(O)occ(CN3CCc4ccccc4C3)c2=O)CC1 101410092 JDQKAYKVBXEAFX-UHFFFAOYSA-N 462.572 0.828 0 40 JCAB CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](n1cnc3c1N=CN[C@H]3NC1CCCCC1)[C@H]2OC(C)=O 245240532 ZMWARSXKKVQIGL-UXDJLLJZSA-N 461.475 0.753 0 40 JCAB CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12 2363432 AVOABJNANWVFGJ-HSZRJFAPSA-N 488.449 0.198 0 40 JCAB COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)cc1 8643440 SKFUNOSTCAGEET-IZZBFERCSA-N 484.958 0.823 0 40 JCAB biogenic,in-vitro COC(=O)CC(=O)[C@H](C(=O)OC)C(c1ccc(C)cc1)[C@H](C(=O)CC(=O)OC)C(=O)OC 9640285 ULXTUNAZINYDGM-PMACEKPBSA-N 450.440 0.921 0 40 JCAB CCc1cccc(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10274023 FFXVLCJZEPOQLT-QGZVFWFLSA-N 456.547 0.188 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC2)cc1 12865613 CRTDTKPCZDBHQT-YOEHRIQHSA-N 483.543 0.335 0 40 JCAB biogenic Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)c12)OC(C)(C)CC3 12893406 LHAKDFMQLWEKGE-KBPBESRZSA-N 451.497 0.858 0 40 JCAB biogenic CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)NCCc2ccccc2)c(=O)n3C)CC1 13037101 NOFFAIUVJZIZHS-UHFFFAOYSA-N 464.526 0.123 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)C(C)C)CC2)cc1 16033390 WQTDBNRBRMUPGK-UYAOXDASSA-N 499.655 0.840 0 40 JCAB CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 18151709 VMYDJWUMULEFKN-UHFFFAOYSA-N 459.590 0.385 0 40 JCAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 19294735 VIHOKVQEZQIBDA-GFCCVEGCSA-N 467.573 0.599 0 40 JCAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c2)C[C@@H](C)O1 20893757 DMJCNHVPTYUVCX-BFYDXBDKSA-N 488.584 0.287 0 40 JCAB COCCCN(C(=O)CN1C(=O)[C@H](C)Oc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 40024682 SBPVWKNGZUROPG-HNNXBMFYSA-N 473.530 0.958 0 40 JCAB CC(=O)N1CCN(C(=O)[C@@H](N)CCCCN)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643551345 FFGQEWWJFGPFEJ-WBADGQHESA-N 488.670 0.083 0 40 JCAB CC(=O)N1CCC2(CC=CC[C@H]3CN(C(=O)c4n[nH]c5c4CCC5)CC[C@H]3NC(=O)CNC2=O)CC1 2037818671 JQZRLRMSEGXWAL-AZUAARDMSA-N 496.612 0.940 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N3CCC[C@@H]3C(=O)O)CC2)cc1 2423798 JBVYQRVULSHIBU-MAUKXSAKSA-N 451.545 0.976 0 40 JCAB COc1cc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)o2)cc(OC)c1OC 3398773 VNBJRQQKOTYEQS-UHFFFAOYSA-N 463.472 0.717 0 40 JCAB CCOCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O 3404939 GXFKTAWYDRIZNT-UHFFFAOYSA-N 459.528 0.778 0 40 JCAB O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 4018726 BAIAFWNWTHLWBX-QZUCXDRTSA-N 458.419 0.410 0 40 JCAB C[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)OCc1ccccc1 5461530 APVJFYNVCWMAEC-HRAATJIYSA-N 457.483 0.638 0 40 JCAB CC(=O)N[C@@H]1[C@@H](Oc2ccc(C=O)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 6073734 FVQYHIYFHAVCLA-AFDCHOCNSA-N 451.428 0.534 0 40 JCAB CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)cc1 8624557 AATQYYREKPWTKJ-TVYALGDOSA-N 482.581 0.711 0 40 JCAB biogenic,in-vitro CC[C@@H](C)N(C(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)[C@H]1CCS(=O)(=O)C1 13040105 MSGJIDJSIUDTDD-AEFFLSMTSA-N 475.608 0.946 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 13114834 HKOYHEVLVRZOSF-FQEVSTJZSA-N 466.516 0.375 0 40 JCAB O=C(CN1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)CC1)NC1CC1 22695170 UIBURFQRBFSATI-UHFFFAOYSA-N 485.404 0.926 0 40 JCAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 32903987 DENCYUIIRUPMSG-NSHDSACASA-N 450.498 0.574 0 40 JCAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(COc2ccccc2C)n(C(C)C)c1=S 35590903 NHIATKZHLSGCHV-VRCPBSEVSA-N 466.560 0.999 0 40 JCAB C[C@@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)N(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 48264998 CQXONYDJUMYYIX-HNNXBMFYSA-N 483.591 0.672 0 40 JCAB Cc1ccc(N2CCN(C(=O)c3cn4c(nc3=O)[C@]3(CCN(S(C)(=O)=O)C3)CC4)CC2)cc1 306138096 ROYVVDAGRXUKQQ-QHCPKHFHSA-N 471.583 0.821 0 40 JCAB COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524733895 AEYZBOMGMJTFOM-KRWDZBQOSA-N 484.509 0.505 0 40 JCAB CCN(CCO)C(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643582800 XUSNWIABMQIQEP-MOPGFXCFSA-N 476.574 0.398 0 40 JCAB Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N 3872327 UPBAOYRENQEPJO-UHFFFAOYSA-N 481.517 0.831 0 40 JCAB biogenic,in-man O=C(COc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@H]12 4270548 NPNPHQNSPKVQQM-LVNJIZSUSA-N 451.439 0.971 0 40 JCAB biogenic,in-vitro O=C(CSc1nnnn1C[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9477973 RAVMBGQUCLKVJB-HNNXBMFYSA-N 453.546 0.848 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)c(C)c1 9600380 RXYSRBXTBJGWFS-LJQANCHMSA-N 480.587 0.204 0 40 JCAB Cc1nn([C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12862898 YZHJZVMWFZIDFT-LSDHHAIUSA-N 458.562 0.778 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 12936276 WALNLTZTNOOGIW-UHFFFAOYSA-N 476.580 0.854 0 40 JCAB NC(=O)c1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c(=O)c2ccccc12 13108438 SCLPWWNTPPAWNK-UHFFFAOYSA-N 491.476 0.307 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)CC1 13731718 QWXWUYPIVYRMKT-CYBMUJFWSA-N 475.545 0.471 0 40 JCAB O=C(CCNS(=O)(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 16492273 VXLBVFNKCNHMAJ-UHFFFAOYSA-N 469.541 0.720 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)CC1 22913182 BTALYDCGOUMXOA-UHFFFAOYSA-N 498.650 0.047 0 40 JCAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 24002277 PJZBOZHYRHKVQV-MRXNPFEDSA-N 450.590 0.703 0 40 JCAB CN(CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)S(=O)(=O)c1cccs1 32716682 JXUXFTQAUSPJEO-KRWDZBQOSA-N 465.553 0.879 0 40 JCAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 33831709 GMFLGNRCCFYOKL-FEZXNTLKSA-N 496.641 0.969 0 40 JCAB biogenic,in-vitro COc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCOCC1 57270837 CYPJNFMVQVAHSP-UHFFFAOYSA-N 492.554 0.706 0 40 JCAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 247821265 IAVIOSIECRAVBW-ZQAYVECASA-N 453.451 0.882 0 40 JCAB CC(C)(C)OC(=O)NCCCCC(=O)NC[C@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257230278 GBODKSFZPDFTCL-OMNBBPDLSA-N 463.539 0.503 0 40 JCAB Cn1cc([C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cn1 524731192 NDHUFCDUYWGEDX-VKJFTORMSA-N 465.510 0.867 0 40 JCAB biogenic CN1c2c(O)nc(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C](CCC(=O)O)C(=O)O)cc1 1560410921 ZENIIILJOLPKOA-LBPRGKRZSA-N 458.455 0.318 0 40 JCAB COc1ccc(CO[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 9592187 RMKSJIQTGXYMDC-ITBHCLRTSA-N 467.471 0.868 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccncc2)c(N)n(Cc2ccccc2)c1=O 9635007 KVIRVNFWNUVKFM-UHFFFAOYSA-N 452.423 0.248 0 40 JCAB Nc1c(N(Cc2ccco2)C(=O)CN2CSCC2=O)c(=O)[nH]c(=O)n1Cc1ccccc1 9816255 IMIZUGNNNJXBNS-UHFFFAOYSA-N 455.496 0.826 0 40 JCAB NC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 36389545 JLILGEZRRREWHP-UHFFFAOYSA-N 485.566 0.623 0 40 JCAB COC(=O)C1(C(=O)OC)NO[C@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]21 106337366 KDSOZGSYEXEGSH-RKDXNWHRSA-N 466.756 0.078 0 40 JCAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 9128084 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0.817 0 40 JCAB C[C@@H](CNC(=O)c1cc(S(=O)(=O)NC[C@H](C)CN2CCCC2=O)c[nH]1)CN1CCCC1=O 57993611 DRJQNKQQNKIRAV-HOTGVXAUSA-N 467.592 0.540 0 40 JCAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc3C2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 3384789 AWAFGUYRNHWFSW-XMMPIXPASA-N 482.562 0.999 0 40 JCAB COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(C)=O)CCCC1 5855489 JEKRTKPFPZXYQP-YTQUADARSA-N 497.637 0.258 0 40 JCAB Nc1nc(O)c2c(n1)NC[C@@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)N2 8618632 SVEJTXIHPDUQLZ-CHWSQXEVSA-N 459.463 0.520 0 40 JCAB COc1ccc(N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8895007 DRGREUWNSVNLQO-OAHLLOKOSA-N 496.563 0.965 0 40 JCAB Cc1cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1nccs1 9126711 CVCZBSYHVIHBTQ-UHFFFAOYSA-N 456.484 0.724 0 40 JCAB CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@]12C(=O)N(CC(=O)OC)c1ccccc12 9360094 AVOABJNANWVFGJ-QHCPKHFHSA-N 488.449 0.198 0 40 JCAB CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9548524 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CC(=O)NCC(=O)NCC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 48326831 JZGAEEHUMVCDGS-UHFFFAOYSA-N 451.332 0.079 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCN)cc3)CC2)OC[C@@H]1n1ccc(O)nc1=O 257214878 CNVISWYZQOWGIP-AVRDEDQJSA-N 458.515 0.674 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)OC[C@@H]1n1ccc(N)nc1=O 257313429 USIIEQKOTHAQQO-JTSKRJEESA-N 472.498 0.676 0 40 JCAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 2660899 YLQNGPRHPIKGQJ-QHCPKHFHSA-N 468.535 0.913 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)CCCNS(=O)(=O)c2ccc3ccccc3c2)c(=O)n(C)c1=O 9317465 HORPFMURRKLIME-UHFFFAOYSA-N 488.522 0.304 0 40 JCAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1 12866349 HHQQZURKHPFOIC-LPWQTFTOSA-N 497.614 0.877 0 40 JCAB biogenic COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ncccn3)CC2)c1 13843419 LCAVZQACOHQZSB-QGZVFWFLSA-N 461.544 0.996 0 40 JCAB NC(=O)c1nn(CC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c(=O)c2ccccc12 14136611 HBCXLAWXKBFTCU-UHFFFAOYSA-N 454.531 0.042 0 40 JCAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(Cc3cc(=O)n4ccccc4n3)CC1)C2=O 22989887 LGWYLRMETKNDHM-MZNJEOGPSA-N 466.542 0.839 0 40 JCAB COc1ccc(-n2cnnc2SCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)cc1 58378482 WYPHTSGUAWOWOQ-IRXDYDNUSA-N 451.574 0.746 0 40 JCAB CC(=O)O[C@H]1[C@@H](c2nc(C(N)=O)cs2)O[C@H](COC(=O)C2=CN(C)C=CC2)[C@H]1OC(C)=O 5521043 WFTZQIDZICASPA-VQHPVUNQSA-N 465.484 0.822 0 40 JCAB COc1ccc(-c2nc(S[C@@H](C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC 9517583 LKCBWSILYLMBLR-INIZCTEOSA-N 487.538 0.849 0 40 JCAB Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccc(F)cc3)CC2)cc1 20465382 UUZHIFCRLOGDIH-WZYRSQIMSA-N 479.574 0.724 0 40 JCAB biogenic,in-vitro COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(O)cc3)N2C)CC1 22923545 HXUHXJOMHFVGJN-WPYKKVEZSA-N 472.586 0.957 0 40 JCAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 30863413 ITQBWENYQJVLTF-UHFFFAOYSA-N 474.605 0.937 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 31811995 GFRYTUSPYGNGMS-HNNXBMFYSA-N 479.534 0.260 0 40 JCAB NC(=O)CNC(=O)c1ccc(CNC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 62588342 GDAHJEOCYLNMEK-UHFFFAOYSA-N 491.545 0.647 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 95385646 XAGIJYMQKQVPQE-IBGZPJMESA-N 498.671 0.913 0 40 JCAB COCCCNC(=O)[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643566089 VFMDBEBAVDDIHP-PXNSSMCTSA-N 462.547 0.319 0 40 JCAB O=C1NC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12908248 BWAYJRCBJJCWPJ-UHFFFAOYSA-N 450.517 0.586 0 40 JCAB Cc1csc(=O)n1CCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 13163485 OALLKAANXRDDRI-UHFFFAOYSA-N 458.496 0.525 0 40 JCAB COC(=O)C1CCN(S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)CC1 13682802 DRMSLZKLNLVDCW-GFCCVEGCSA-N 460.530 0.581 0 40 JCAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(c4ccc(C(N)=O)cc4)C(=O)[C@H]31)C(=O)N2 15958452 SFUCAXVKIFFVGA-PCQCASEHSA-N 481.896 0.548 0 40 JCAB biogenic Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)c(C)c1 22628477 IQZRIIUFHYOCMM-FQEVSTJZSA-N 496.630 0.304 0 40 JCAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(CC(=O)N2CCCC2)CC1 36386354 LDDTYOBBONTMCB-VMPITWQZSA-N 476.599 0.487 0 40 JCAB COCCNC(=O)[C@H]1CC[C@H](C)N(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)C1 48299231 LIRSOOUQVPETKO-ZFWWWQNUSA-N 456.517 0.812 0 40 JCAB CCn1cc(C(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)c(C)n1 643550685 SEFGBSJFBPUVAM-ACRUOGEOSA-N 454.568 0.439 0 40 JCAB CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643573077 KSYZAERHJIKDAU-JWWIWJDOSA-N 488.541 0.289 0 40 JCAB CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O 2037880259 ZQRCSTMIRQPXPE-PKTZIBPZSA-N 470.505 0.921 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OC)[C@@H]1c1cccnc1 1835455 WPEUCVGEHXJKLN-DDITZMBXSA-N 464.503 0.340 0 40 JCAB COC(=O)C1=C(N)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc(O)cc1 1903143 QHCBZSOGQXULJQ-NIFLVVHWSA-N 480.498 0.571 0 40 JCAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc2c1C 8764210 REKDCECWDGZDOW-RMVXJAJNSA-N 477.510 0.210 0 40 JCAB CCCn1c(N)c(C(=O)CN(CC)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)[nH]c1=O 16557939 MNUKOGOCFDOQCW-UHFFFAOYSA-N 472.546 0.509 0 40 JCAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCCCN1CCOCC1 20572900 MPCDDLVJPWDMPH-SFHVURJKSA-N 466.604 0.431 0 40 JCAB Cc1ccc(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCCCC1 22803868 UCUSLDJUQLYUCZ-HXUWFJFHSA-N 498.671 0.913 0 40 JCAB CCOC(=O)/C=c1\s/c(=C\c2ccccc2C(F)(F)F)c(=O)n1CC(=O)NCCOC 32665938 VUHNAQRDKQRHMX-KUHAVHCNSA-N 458.458 0.864 0 40 JCAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C1 40059548 ISOZTBLAFFNCIJ-CYBMUJFWSA-N 467.972 0.984 0 40 JCAB O=S1(=O)NC[C@H](O)CN(CC2CCCC2)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 108318285 KSLHVNSPXCQKRH-VWNVYAMZSA-N 454.589 0.712 0 40 JCAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 226035235 GEGDGIJJCVHDRV-UHFFFAOYSA-N 455.558 0.719 0 40 JCAB CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)[C@H]2O)CC1 257239298 HORYPYGMEYUYSG-QWFCFKBJSA-N 461.954 0.508 0 40 JCAB CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCOC)NC(=O)c2ccccc2OCCNC1=O 643564621 WGGWETXVTZOGBO-KNBMTAEXSA-N 462.547 0.367 0 40 JCAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(Cl)cc1OC[C@@H](C)N)C(=O)O 2037879705 MAYIVNSSYSLVJP-UOHMRFDXSA-N 456.927 0.655 0 40 JCAB Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)c(=O)n2C 9157130 HBGGTRLMDJGQOB-UHFFFAOYSA-N 475.512 0.330 0 40 JCAB CCOC(=O)N1CCN(C(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)CC1 9985590 OKOCEQKPCBXAHY-OYHNWAKOSA-N 466.535 0.967 0 40 JCAB CCN1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)CC1 12509550 VSQGJNFLXPGJPB-UHFFFAOYSA-N 452.577 0.322 0 40 JCAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 12757114 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O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 17635774 ZBKPOWODEBXTNS-OAHLLOKOSA-N 458.558 0.552 0 40 JCAB CN(C)N[C@H]1O[C@@H]([C@@H](O)S(=O)(=O)O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O 19170585 VCEYKAQWNFGJOI-HQZKGGBDSA-N 482.555 0.515 0 40 JCAB Cc1cn([C@@H]2C[C@@H](CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)[C@@H](O)[C@@H]2O)c(O)nc1=O 257338316 YWWJBPDQTXAJOK-WJFTUGDTSA-N 488.541 0.995 0 40 JCAB COCCCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 8946008 CGHAJRSGHOYBDU-UHFFFAOYSA-N 452.533 0.862 0 40 JCAB COC(=O)c1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(OC)cc54)c(=O)n3C2)cc1 9409682 GRUCATPRPGGGTJ-ZCXUNETKSA-N 450.476 0.911 0 40 JCAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)NC(=O)N[C@H]1CCS(=O)(=O)C1 9717074 VUWCIOYQTCXIJH-ZDUSSCGKSA-N 476.602 0.361 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1OC 12080670 KKLDUZBCIQKSNU-HXUWFJFHSA-N 477.539 0.526 0 40 JCAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)cc1O2 13721516 LXHXODALHXJLRP-HNNXBMFYSA-N 450.513 0.715 0 40 JCAB C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 15319899 HDJCUHTXLWMGAP-ZBBFOALVSA-N 488.544 0.880 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(Cc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)C[C@H](C)O1 97173620 NTKARHHETHIFLF-IRXDYDNUSA-N 487.586 0.580 0 40 JCAB CC(=O)N1CCN(C(=S)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 9661824 NHVQMFXPHZITIC-UHFFFAOYSA-N 474.992 0.540 0 40 JCAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 12973876 JEDMLKGVBGLKIB-MRXNPFEDSA-N 485.566 0.856 0 40 JCAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21 13102624 VZJKUQKTKIVHBS-UHFFFAOYSA-N 456.524 0.998 0 40 JCAB CN(C)c1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4cccnc4)N3C2)cc1 15707927 PHTZHPFFYQLJFR-NNWRFLSQSA-N 464.570 0.915 0 40 JCAB biogenic,in-vitro Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968261 RFEYWZJTNQNLBB-SDMYACPNSA-N 476.489 0.828 0 40 JCAB biogenic CCOC(=O)C1=C(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)N[C@H]1C 32910020 WOOLGGNMVDGMFC-AWEZNQCLSA-N 481.527 0.691 0 40 JCAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCCN1CCOCC1 101500039 AMBBLKGFVFTTAI-HDICACEKSA-N 484.594 0.475 0 40 JCAB CS(=O)(=O)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1 224347884 IEPREBXLXXMJLO-UHFFFAOYSA-N 451.570 0.981 0 40 JCAB O=C1O[C@]2(c3ccccc31)c1ccc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc3c1Oc1c2ccc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12 238809517 VGPNCTSZSMPXDJ-PEYAPJPLSA-N 756.713 0.918 0 40 JCAB NC(=O)c1ncn([C@@H]2C[C@H]3O[Sn](c4ccccc4)(c4ccccc4)OC[C@@H]3O2)n1 263598125 HNUNUYQSRJIUEG-UCOVVUBWSA-N 499.115 0.337 0 40 JCAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1)C(=O)NC1CC1 9184519 JBMQYXIKVNZODY-HNNXBMFYSA-N 462.572 0.997 0 40 JCAB CN(c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1)S(C)(=O)=O 9548463 IJDBQQUOAOVQDP-NRFANRHFSA-N 483.510 0.708 0 40 JCAB Cc1cc(C)c(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1 13061356 JAVHRXIMNBWBNS-UHFFFAOYSA-N 469.541 0.719 0 40 JCAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 21140781 NWFAPBZRTRBLNX-GXFFZTMASA-N 458.500 0.671 0 40 JCAB Cc1ccc([C@@H](CN2CCOCC2)NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 23473039 UDOSHPRALDUGET-JOCHJYFZSA-N 460.600 0.964 0 40 JCAB Cn1c(=O)c2ncn([C@H]3CN(C(=O)c4ccc5nc(C(F)(F)F)[nH]c5c4)C[C@@H]3O)c2n(C)c1=O 257300906 RWDUXEDXDAADHT-STQMWFEESA-N 477.403 0.387 0 40 JCAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCN2CCCCCC2)NC(=O)c2ccccc2OCCCNC1=O 643565998 OBXQKOSLVUHIAX-ICSRJNTNSA-N 487.601 0.571 0 40 JCAB CCOc1ccccc1C(=O)N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O 1615121700 WPBILVQOIPRWLR-GEALJGNFSA-N 455.467 0.420 0 40 JCAB Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 8594563 UHYGZYBOJULBCK-UHFFFAOYSA-N 483.597 0.947 0 40 JCAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1 8755425 RBCNVXKJZCQRCI-UHFFFAOYSA-N 495.579 0.659 0 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CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4886999 YCDLVTWRPTYDJW-WXRGLTTHSA-N 451.428 0.500 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cccs2)cc1OC 9577586 MGTWQFAMPUSRKW-SFHVURJKSA-N 497.595 0.978 0 40 JCAB C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)C(=O)N1CCOCC1 12046369 SGYLSFMBJIWXCW-MRXNPFEDSA-N 494.570 0.317 0 40 JCAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1 12390917 UPPZWPKNTRXJEB-DOTOQJQBSA-N 451.520 0.721 0 40 JCAB CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC 13686146 IAZQGXJVSTYASO-AWEZNQCLSA-N 494.613 0.596 0 40 JCAB COc1ccc(Cn2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1 22406124 FAXLGKYUOUOHCY-UHFFFAOYSA-N 452.515 0.847 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 23881630 XRZKRJONLSXEHR-UHFFFAOYSA-N 484.600 0.819 0 40 JCAB COc1ccc(S(=O)(=O)NCCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 32965319 MVFBZELBOUCJAL-UHFFFAOYSA-N 496.611 0.340 0 40 JCAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N([C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 575426646 XRUJOHIWEGUOQS-OKILXGFUSA-N 451.544 0.058 0 40 JCAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CNS(C)(=O)=O)CCO2)C1=O 643556832 ODWRQRYJCHHKSE-QFIPXVFZSA-N 467.588 0.787 0 40 JCAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ncc[nH]3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242242 VBKHNNRXFDUVAC-FHWLQOOXSA-N 453.547 0.701 0 40 JCAB Cc1nnc(SCCn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 1896607 ADNDBOIZXPMPCP-UHFFFAOYSA-N 450.550 0.077 0 40 JCAB CCOC(=O)CNC(=O)[C@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1OC 6546875 MXDUSPJHOXLMJJ-NSHDSACASA-N 463.516 0.856 0 40 JCAB C[C@]1(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CCS(=O)(=O)C1 9506742 AITMFRQTXDFMFF-NRFANRHFSA-N 465.597 0.840 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N1CCN(CC(=O)NC2CC2)CC1 14169615 AVUDSLVTNRZGIS-APHBUQMISA-N 469.995 0.641 0 40 JCAB CCn1cc(C(=O)N2CCN(CC(=O)NCCOC)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839154 FPUCGPMVEHTPCU-UHFFFAOYSA-N 466.542 0.679 0 40 JCAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1N1CCOCC1 17877905 LGIJIXBSUKBPSX-UHFFFAOYSA-N 480.616 0.760 0 40 JCAB O=c1n(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nnn1-c1cccs1 23846457 DRAFPASWDXBXFD-UHFFFAOYSA-N 478.556 0.616 0 40 JCAB COC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(S(N)(=O)=O)ccc21 100876709 LQHKXMQJGYHIJX-XDOYNYLZSA-N 488.503 0.247 0 40 JCAB Cn1c(=O)c2c(ncn2[C@H]2CC3(CCN(C(=O)c4ccc(CN)cc4)CC3)OC[C@]2(C)O)n(C)c1=O 585284795 HUTSBGVBBKDVMC-UUOWRZLLSA-N 496.568 0.280 0 40 JCAB CC(C)(C)c1ccc(C(=O)NCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1 5759247 UJMYXLBESOXARZ-HOTGVXAUSA-N 496.586 0.282 0 40 JCAB Cn1c(CCC(=O)N2CCC(C(N)=O)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12575192 SDYRRVMLUBHQKV-UHFFFAOYSA-N 463.560 0.251 0 40 JCAB CC(C)C[C@H](NC(=O)/C=C\c1ccco1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O 13525670 ZLFQNOJSYZSINX-GLZCGUJJSA-N 476.530 0.520 0 40 JCAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14142389 VKFVMCRWZCILJT-HNNXBMFYSA-N 461.993 0.726 0 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479.549 0.364 0 40 JCAB CC(=O)N1CCN(Cc2nccn2C)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615161423 NJLMJOWJLBOIKE-FUDKSRODSA-N 452.596 0.810 0 40 JCAB O=C(CN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 3384792 AWAFGUYRNHWFSW-DEOSSOPVSA-N 482.562 0.999 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2OC)cc1 9600268 MCSBATFGUAYLGV-LJQANCHMSA-N 463.512 0.483 0 40 JCAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1 13130715 RKQMVWPMJUHVHD-UHFFFAOYSA-N 474.473 0.640 0 40 JCAB Cn1cc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1C(N)=O 14253738 FKMFGZYCYDATEK-UHFFFAOYSA-N 473.599 0.869 0 40 JCAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1 62725276 DEDOMBLROGVYAH-ZFORQUDYSA-N 467.427 0.205 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O 504208036 KCISTTKKOUVKBR-OOWPADAASA-N 457.435 0.488 0 40 JCAB biogenic COC(=O)Cn1c(=O)c(C(=O)CSc2nnc(C)s2)c(N)n(Cc2ccccc2)c1=O 9546803 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COc1cc2c(cc1OC)[C@@H](C1C(=O)N(C)C(=O)N(C)C1=O)CC1(C2)C(=O)N(C)C(=O)N(C)C1=O 2129464 RANMKZOIRJYIGZ-ZDUSSCGKSA-N 486.481 0.437 0 40 JCAB biogenic CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4886998 YCDLVTWRPTYDJW-TWHPPBISSA-N 451.428 0.500 0 40 JCAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)n1c(=O)oc2ccccc21 12772692 KNYRGLUWXGHMPZ-CYBMUJFWSA-N 461.500 0.126 0 40 JCAB CN(CC(=O)N1CCCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14093347 PYEBOOPSVMBHOT-UHFFFAOYSA-N 462.616 0.953 0 40 JCAB CCOC(=O)C1=C(CSc2nnc(N3CCOCC3)n2C[C@H]2CCCO2)NC(=O)NC1 22538337 KRKNTVQHDSDPBL-CYBMUJFWSA-N 452.537 0.516 0 40 JCAB Cn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21 23108472 QZGXRUVADWYGIN-UHFFFAOYSA-N 466.498 0.063 0 40 JCAB NC(=O)Cn1ncc(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(Cl)c1=O 40158241 AHDPGWCETIBYDG-UHFFFAOYSA-N 490.767 0.655 0 40 JCAB CC(C)OC(=O)[C@H]1OB(B2O[C@@H](C(=O)OC(C)C)[C@H](C(=O)OC(C)C)O2)O[C@H]1C(=O)OC(C)C 195818768 GDBJZTBFVNVAPH-FPCVCCKLSA-N 486.088 0.416 0 40 JCAB CCN(C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O)[C@H]1CCS(=O)(=O)C1 9154289 IFRXDKUNNODWNV-KRWDZBQOSA-N 473.555 0.464 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc(C)c(Cl)c3C)[C@H]2SC1 9974930 RTYDKGGTXYASFR-WMLDXEAASA-N 456.908 0.845 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1n1c(=O)oc2ccc(C)cc21 12939017 ADPGYBYHERESMD-MJCUULBUSA-N 478.454 0.732 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)c2nn(CC)c(=O)c3ccccc23)c(=O)[nH]c1=O 13007396 DJPJXFQSEHLOOE-UHFFFAOYSA-N 456.503 0.942 0 40 JCAB COC(=O)[C@]1(NC(=O)Nc2ccccc2)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16321675 ASOOQLOXFFNXRN-PFRQMTDMSA-N 452.416 0.503 0 40 JCAB CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1 20464972 WNLNVZLOIIQDIX-LTIDMASMSA-N 450.458 0.689 0 40 JCAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1 22780871 MZNVQNIKOJNRJR-UHFFFAOYSA-N 493.630 0.194 0 40 JCAB O=C1N[C@@H](CCC(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)C(=O)Nc2ccccc21 524734342 VAMSQHYQGFZWKP-IBGZPJMESA-N 477.587 0.782 0 40 JCAB COc1cccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c1 9494248 HUSXGRGTGWRJQT-ZPAWYTMASA-N 453.444 0.730 0 40 JCAB Cc1ccnc(SCCCn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 9518914 TUZVDWCPZDVCPK-UHFFFAOYSA-N 458.548 0.406 0 40 JCAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N(C)C 12543049 NAFUKUCUDHZSLJ-UHFFFAOYSA-N 466.516 0.592 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=CC=CN4CCS(=O)(=O)N=C34)CC2)s1 12751421 PRAQAFAPYDJWPD-UHFFFAOYSA-N 456.571 0.387 0 40 JCAB CCCCn1c(N)c(N(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)C2CCCC2)c(=O)[nH]c1=O 12762705 JUFKYVNIVGAXHU-UHFFFAOYSA-N 488.545 0.928 0 40 JCAB CCS(=O)(=O)N1CCC(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)CC1 22135048 AWGLNNRCWVUEAC-UHFFFAOYSA-N 459.590 0.385 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(CCN2CCCC2)CC1 22929851 DRAJXFXUMDBLHN-UHFFFAOYSA-N 450.605 0.870 0 40 JCAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 100773437 HIKJQYULTOCLOZ-QSJFSLAZSA-N 470.567 0.903 0 40 JCAB CCN1C[C@@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@](O)([C@H](OC)[C@H]32)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC 245377345 JVBLTQQBEQQLEV-QBUDKLADSA-N 467.603 0.271 0 40 JCAB biogenic CN(N)N([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575420566 CEQWMIOAEBCIGF-NXEZZACHSA-N 493.199 0.081 0 40 JCAB C[C@H](NC(=O)CNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)NCc1ccccc1 2665363 KLVZNEFRJJREIJ-DHGQUPIGSA-N 491.541 0.320 0 40 JCAB biogenic CC(C)C[C@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)c2ccccc2C1=O 3321209 FHTOTCKTCINROJ-CQSZACIVSA-N 456.455 0.103 0 40 JCAB CC(=O)N1CCN2c3ccc(NC(=O)CCC(=O)O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 9488146 BOUTZDAYJSGFDC-QGZVFWFLSA-N 485.497 0.120 0 40 JCAB O=C(NCc1ccccc1F)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9576920 WLPWHGHVABNLFE-FQEVSTJZSA-N 493.513 0.767 0 40 JCAB CC(C)(C)OC(=O)COc1ccc(C(=O)N[C@@H]2C[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 257273129 NFJIUQQBCKINHH-OHQAAIJDSA-N 484.513 0.594 0 40 JCAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCC(=O)N1CCNC(=O)C1(C)C 257306178 STFBDPUSHDKNEQ-RUZDIDTESA-N 482.585 0.937 0 40 JCAB CCn1cc(Cl)c(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)n1 2037977775 FHDZRCDSWRLNLZ-AVRGHOLYSA-N 453.883 0.709 0 40 JCAB CCOC(=O)/C=c1\s/c(=C\c2c(F)cccc2F)c(=O)n1CC(=O)NC[C@H]1CCCO1 9493390 BBGOECMLHJPKSQ-WQRJVGHMSA-N 452.479 0.656 0 40 JCAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nc2n1 9612833 JJVMNAXAEDQBTM-UHFFFAOYSA-N 488.526 0.866 0 40 JCAB NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 16021540 ZRDFJZNCEIPQJJ-BNVGKWPLSA-N 480.452 0.741 0 40 JCAB CCCCn1c(N)c(N(CC)C(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)c(=O)[nH]c1=O 19011255 JWIFVPKSSBGMTM-UHFFFAOYSA-N 496.590 0.164 0 40 JCAB Cc1nc2cc(CCC(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)nc(N)nc54)C3)ccc2[nH]1 257238046 HJIZCPVQBFRDKY-DJKDLEHESA-N 479.545 0.694 0 40 JCAB CNCCOc1cccc(C(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](n2ccc(O)nc2=O)CO3)c1 257344417 ZXCQZJJULXSHQN-CVDCTZTESA-N 472.542 0.935 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 12808526 NWLQRIQEPMTDSM-RDJZCZTQSA-N 472.585 0.631 0 40 JCAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15968016 ORHJVSMPORUHHI-ZJSSWPMKSA-N 482.880 0.865 0 40 JCAB biogenic CC(C)NC(=O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 32753181 LNXXQMLKNBDJLI-UHFFFAOYSA-N 475.409 0.738 0 40 JCAB CC(=O)N1CCC(N2CC3(C2)C(=O)N(Cc2ccccc2Cl)C(=O)[C@@H]2C[C@@H](O)CN23)CC1 225391520 IDAMGGQUFMITJV-QUCCMNQESA-N 460.962 0.709 0 40 JCAB biogenic,in-vitro CC(=O)NCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575421142 IIDAXABFYDCNIX-PMACEKPBSA-N 452.554 0.672 0 40 JCAB O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3ccc(C4CCCCC4)cc3)[C@H]2C1 575423075 NRDNIXVYMYMJML-YRPNKDGESA-N 488.653 0.659 0 40 JCAB CCN(CC)CCNC(=O)[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643565880 RBNHPPWSQGWEKN-UGKGYDQZSA-N 489.617 0.625 0 40 JCAB N[C@@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O 4962306 HMNYAPVDRLKBJH-QWHCGFSZSA-N 476.349 0.560 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 8761999 GTDYZKRTCCRNKB-RBUKOAKNSA-N 475.571 0.717 0 40 JCAB biogenic CCNC(=O)NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1 9492802 OQXPOYUFFWJDRL-CYBMUJFWSA-N 469.516 0.651 0 40 JCAB CC[C@@H](C)N(C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2)[C@@H]1CCS(=O)(=O)C1 9612615 YWVGORFAXHOFLT-UKRRQHHQSA-N 454.501 0.503 0 40 JCAB CCN(C(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1)[C@@H]1CCS(=O)(=O)C1 12801916 ZEXUNQRESGWVFW-WCQYABFASA-N 466.965 0.829 0 40 JCAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1 14242751 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PBLQYPIMXRMCDM-CQSZACIVSA-N 455.537 0.980 0 40 JCAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN([C@H]3CCS(=O)(=O)C3)CC1)cn2CC(=O)O 36358259 PAEJJFPFFVZPHN-VBKZILBWSA-N 465.528 0.665 0 40 JCAB CCS(=O)(=O)NCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 62580462 QACYPMPMDBEWCK-UHFFFAOYSA-N 453.608 0.469 0 40 JCAB COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1OC 253613641 SXHOGLPTLQBGDO-UCDKWXGASA-N 464.467 0.307 0 40 JCAB biogenic,in-vitro COCCn1cnc2cc(C(=O)N(C)[C@H]3CC[C@@](O)(Cn4cc(C)c(O)nc4=O)[C@H](O)C3)ccc21 257206655 BEKGKIRHKDOCIP-WPSZSDGUSA-N 485.541 0.670 0 40 JCAB OC[C@H]1O[C@@H](n2cnc3c(N4C[C@H]5CC[C@H]4[C@@H]4CN(Cc6ccccc6)C[C@@H]54)ncnc32)[C@H](O)[C@@H]1O 656403350 QXIBWQAGNHXOGA-NSZIHICWSA-N 492.580 0.785 0 40 JCAB CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)[C@@H]2SC1 2151313 PZPZLYAELPRKDH-IGCXYCKISA-N 459.484 0.221 0 40 JCAB biogenic CCCCn1cnc2c1c(=O)n(CC(=O)N[C@]1(C)CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 8706389 QUXHDLPKHNWBLF-HSZRJFAPSA-N 487.582 0.902 0 40 JCAB O=C(NCCCn1ccnc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 9518932 FQBMRHAWCSFOMM-KRWDZBQOSA-N 453.496 0.082 0 40 JCAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9721247 JYQGNQICHSMCIN-MRXNPFEDSA-N 457.574 0.237 0 40 JCAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)CC1 10385359 IHEDUWTYMGLFON-HNNXBMFYSA-N 458.519 0.014 0 40 JCAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 12791396 PMNNZDBNYZFMEL-GDBMZVCRSA-N 458.558 0.322 0 40 JCAB NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 16021418 YPBAJBNYNPBYHS-HHYGYBFDSA-N 466.425 0.350 0 40 JCAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 31489824 GMFLGNRCCFYOKL-WAUYMDAESA-N 496.641 0.969 0 40 JCAB biogenic,in-vitro Cc1noc(C)c1S(=O)(=O)N1CCN(C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1 32814840 PYTGKCJGCKBDHI-QGZVFWFLSA-N 453.517 0.904 0 40 JCAB COc1cccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)c1 224208835 NGWGSJLALQUPJT-UHFFFAOYSA-N 485.584 0.907 0 40 JCAB CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 1357797 WRZNGIJWISPYCV-UHFFFAOYSA-N 465.619 0.517 0 40 JCAB CCCCNc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(N=O)c(=O)n1C 5940389 CTKNRTIQZGTDDJ-KBEGMRNHSA-N 483.478 0.954 0 40 JCAB CCn1cnc2c1c(=O)n(CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 9338210 MRQDEROMHOOAKV-GOSISDBHSA-N 485.566 0.606 0 40 JCAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 22793485 YGINNSNHNDERSZ-UHFFFAOYSA-N 499.534 0.957 0 40 JCAB CN1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4ccccc4C(=O)N3)CC[C@@H]2O)CC1 514287481 FUWOGYFJCBRKSD-RISXONROSA-N 486.613 0.761 0 40 JCAB O=S1(=O)CC[C@@H](NN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Br)cc2)C1 575425106 XNWDHIFALIYWGK-CHWSQXEVSA-N 487.419 0.319 0 40 JCAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1 8884393 KDRUUXRUPOHXFT-UHFFFAOYSA-N 486.506 0.125 0 40 JCAB COc1ccc(CCc2nnc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)s2)cc1 9356299 OZMZEVMAXMNFJQ-UHFFFAOYSA-N 455.500 0.718 0 40 JCAB NC(=O)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9360717 PWLQAWARDCIIRY-ROUUACIJSA-N 463.450 0.400 0 40 JCAB biogenic Cn1c(N)c(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(=O)n(C)c1=O 9540257 ADVYBZKUDYSPNW-SFHVURJKSA-N 494.504 0.930 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC2)C(C)C)cc1 12864113 CJGOGSAFZRPKDE-MNEFBYGVSA-N 483.587 0.487 0 40 JCAB biogenic COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[C@]31C 12877274 XIRHHGLOIQTKFM-UKDKTGFPSA-N 458.471 0.551 0 40 JCAB biogenic C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 34873484 FOEVILYNMRPMEP-QUCCMNQESA-N 464.588 0.231 0 40 JCAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 95949550 LOWRGYCEWQWYLQ-WDUKFBBWSA-N 499.611 0.671 0 40 JCAB 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0.368 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)c2)CC1 9442259 IXALZBZGUSQDPY-OAHLLOKOSA-N 494.595 0.678 0 40 JCAB NC(=O)CN1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)CC1 25518172 NYIRNQZRKQNRKJ-GFCCVEGCSA-N 479.422 0.730 0 40 JCAB COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(OC)cc3c2=O)cc1OC 48057001 PMHWEGVKSVMZAG-ISQZKQDNSA-N 490.461 0.665 0 40 JCAB NCCOc1ccc(C(=O)N(Cc2ccccc2)C[C@@H]2C[C@@H](n3ccc(O)nc3=O)[C@@H](O)[C@@H]2O)cc1 257214399 CLVKQRXFPGPICT-IVGWJTKZSA-N 494.548 0.912 0 40 JCAB O=C(CN1C(=O)CCC1=O)N1CCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1 617118990 AWNCZJAMTQXKMZ-UHFFFAOYSA-N 488.500 0.916 0 40 JCAB CC(=O)N1CCN(C(=O)C2CCOCC2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615162582 ZHMLKRLVDOLRAE-VABKMULXSA-N 470.607 0.830 0 40 JCAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 15957696 FQRFUUHJHIJYFP-ODSAXCBOSA-N 464.478 0.894 0 40 JCAB biogenic 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453.546 0.956 0 40 JCAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1n1c(=O)oc2ccc(C)cc21 12462613 ADPGYBYHERESMD-WHZJULEDSA-N 478.454 0.732 0 40 JCAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 12984042 UPMHHUCFOUKGEK-HOCLYGCPSA-N 488.584 0.331 0 40 JCAB CCCCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@H]1CCS(=O)(=O)C1 14186336 SZJCNIRGNMLOCG-LAUBAEHRSA-N 489.558 0.245 0 40 JCAB CN1CCN(CCCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 20618058 OCXUJYAQWNRPTG-MSOLQXFVSA-N 451.618 0.734 0 40 JCAB CCN(C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O)[C@H]1CCS(=O)(=O)C1 22301610 PWOYLDXXAVBYCL-VBKZILBWSA-N 451.501 0.260 0 40 JCAB Cc1cc2nc(CCC(=O)N3C[C@H](O)[C@@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)C3)[nH]c2cc1C 257242519 ICXJYCVTDKIPGA-IRXDYDNUSA-N 465.514 0.304 0 40 JCAB CC(C)C(=O)N[C@@H]1C[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2)O[C@@H]2CCC[C@@H]12 257306660 SVGDRELISLFWHK-WMQYKOHXSA-N 465.543 0.636 0 40 JCAB CC(C)Cn1c(N)c(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O 9119348 FYFIGYJKFICKEP-UHFFFAOYSA-N 470.482 0.588 0 40 JCAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1 9600518 AHTSJIRQIYPHLE-MRXNPFEDSA-N 453.542 0.579 0 40 JCAB C[C@]1(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCS(=O)(=O)C1 36384698 XYAGFTITNYJPGT-KRWDZBQOSA-N 467.972 0.479 0 40 JCAB COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc(OC)c1OC 38828179 RPOVJLHOTYDMKP-GFCCVEGCSA-N 459.459 0.697 0 40 JCAB Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1 225520096 DRYIZTKYHUHIHO-AVQZXHFCSA-N 469.464 0.916 0 40 JCAB biogenic,in-vitro COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O 408549579 VDGPOFOQQGJYCW-ONNFQVAWSA-N 490.206 0.829 0 40 JCAB COc1ccc(C)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)C(Cl)(Cl)Cl 575425565 ZUJHMDOCVXUGTK-ZJUUUORDSA-N 479.791 0.934 0 40 JCAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1 11906145 UTAWGHIOYMFZJG-UHFFFAOYSA-N 467.529 0.063 0 40 JCAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 15351065 MAAODPUFBLHPRG-UHFFFAOYSA-N 487.538 0.978 0 40 JCAB C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)C[C@@H](C)O1 30665608 WGJIYZOGEAZANR-IAGOWNOFSA-N 478.571 0.447 0 40 JCAB CCOC(=O)C1=C(COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)N[C@@H]1C 32957418 SEGSULONSIOKNK-GFCCVEGCSA-N 482.515 0.327 0 40 JCAB CN1CCN(C(=O)Cc2ccccc2-c2nn3c(CC(=O)N4CCN(C)CC4)nnc3s2)CC1 41127050 IAIOZMIHZVLYQT-UHFFFAOYSA-N 482.614 0.486 0 40 JCAB Cc1nn(C)cc1[C@H]1C[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)N(C)S(=O)(=O)N1 208532286 BTPKTPAWPXRSAT-RTBURBONSA-N 450.540 0.796 0 40 JCAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OCCN(C)C1=O 643564389 JYEJQQYXMVZYPB-LPHOPBHVSA-N 467.526 0.285 0 40 JCAB CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O 8952147 SMHWZPBUCYICGN-BHIYHBOVSA-N 489.573 0.425 0 40 JCAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12925535 KXUXXXFIYQJKRQ-PKOBYXMFSA-N 466.535 0.481 0 40 JCAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)c2)CC1 12973120 QHXHEKBTGDPMCR-QFIPXVFZSA-N 471.539 0.735 0 40 JCAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3nc(OC)nc(OC)n3)CC2)c1 13565615 XNUQCPDAEMWLAJ-GOSISDBHSA-N 458.519 0.730 0 40 JCAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C1=O 22921664 WHABLHRBEQKKHD-DEOSSOPVSA-N 482.516 0.880 0 40 JCAB COc1cc2ncn(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC 32069513 COXJUHGEQTUQRW-UHFFFAOYSA-N 460.512 0.810 0 40 JCAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1=O 35349090 QZGWIIQBYRXGPT-UHFFFAOYSA-N 455.559 0.730 0 40 JCAB CC(=O)NC1CCN(C[C@@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 257246473 IUGCLATYPZUOKP-VWLOTQADSA-N 474.602 0.462 0 40 JCAB COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 575426010 KKGSRMFRVXCJBJ-MRXNPFEDSA-N 462.590 0.604 0 40 JCAB CN(CCN(C)C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1)C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 614143123 GIRWLDBYWLOQMA-PMACEKPBSA-N 492.580 0.791 0 40 JCAB COC(=O)[C@H](CO)NC(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1 1857793845 HOKVYKGGAXAGAR-ULQDDVLXSA-N 465.503 0.941 0 40 JCAB CCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9514933 HCFPTGISTZIZOV-UHFFFAOYSA-N 494.537 0.994 0 40 JCAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12910157 GWTSHYDDZRCDBO-TZMCWYRMSA-N 466.965 0.586 0 40 JCAB CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)CC1 36370483 GKEADOZHBNYRCJ-UHFFFAOYSA-N 460.922 0.810 0 40 JCAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)NC(=O)CN1CCCC1=O 96448487 KZGIKLUPDRYESN-SFQUDFHCSA-N 464.438 0.740 0 40 JCAB CCOC(=O)Nc1ccc(N(Cc2ccc(F)cc2)[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)nc1N 575416790 HUIFNWVVUMTVKA-YUAHOQAQSA-N 480.449 0.270 0 40 JCAB in-vitro CNC(=O)CN1CC2(CCN(S(=O)(=O)C3CC3)CC2)COc2ccccc2S1(=O)=O 2055794500 VQOXQTDLLOHWEY-UHFFFAOYSA-N 457.574 0.390 0 40 JCAB O=C(OCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2123923 IIKHRLHJIDKDSX-UHFFFAOYSA-N 479.536 0.603 0 40 JCAB CCOc1nc(NC(=O)NS(=O)(=O)c2c(OC)ncc(Cl)c2OC)nc(N(C)C)n1 6489576 FHCUGJJBCDPVSL-UHFFFAOYSA-N 461.888 0.912 0 40 JCAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1=O 9486959 BYMHFNUEDFZPAA-LJQANCHMSA-N 456.471 0.518 0 40 JCAB Cc1nn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9690166 WJRYAVIDJMETGH-MRXNPFEDSA-N 452.558 0.555 0 40 JCAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1cccc(CN2CCS(=O)(=O)CC2)c1 58229545 NDRFLLHWHZGFIW-SFTDATJTSA-N 451.589 0.384 0 40 JCAB COc1cc2c3cnn(CN4CCN([C@@H]5CCS(=O)(=O)C5)CC4)c(=O)c3n(C)c2cc1OC 95472565 RTDFJZOLYHOFOW-OAHLLOKOSA-N 475.571 0.668 0 40 JCAB COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(OC)c4ccccc34)C2)C1=O 225387008 NTRYZZUKLRXCGL-APWZRJJASA-N 453.495 0.380 0 40 JCAB biogenic,in-vitro C[C@@H](Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)[nH]c(=O)c2n1 1698167 VNZCGWSZJOIBAK-SKDRFNHKSA-N 455.431 0.516 0 40 JCAB O=C(NCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 8684543 XIFNSOKNOGGMRI-LJQANCHMSA-N 461.496 0.237 0 40 JCAB CC(=O)c1cccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1 12790363 KTXAJPQDNARGRA-KRWDZBQOSA-N 464.544 0.073 0 40 JCAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)cc2)CC1 13510344 AEKANIPMGXFPGI-UHFFFAOYSA-N 465.619 0.373 0 40 JCAB CN(C(=O)c1ccc(OCCN)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 257240307 HSYYAYMOBKFETP-LBUQITIBSA-N 455.519 0.163 0 40 JCAB Cc1ccc(N2CCC(O)(CN3CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C3)CC2)cc1 585283990 QGYXPXLICRNBEC-LJQANCHMSA-N 452.621 0.608 0 40 JCAB NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9348487 JOMMSJXUXGJPOT-OALUTQOASA-N 477.477 0.790 0 40 JCAB biogenic CS(=O)(=O)NC[C@H]1O[C@@H](Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)[C@H](O)[C@@H]1O 12603482 MFEYERXPOIMUPC-UZGDPCLZSA-N 453.395 0.216 0 40 JCAB biogenic,in-vitro O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2ncccn2)CC1 12920975 TVLYKPFDVWMNPJ-UHFFFAOYSA-N 472.571 0.439 0 40 JCAB CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)NCc2ccc(F)cc2)c(=O)n3C)CC1 13037098 MSLWAWTXHSLDLX-UHFFFAOYSA-N 468.489 0.219 0 40 JCAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13135856 XOMLKXDKPUBGDI-ROUUACIJSA-N 493.538 0.364 0 40 JCAB COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 13636552 UIHWANUJXDMXKX-IBGZPJMESA-N 483.525 0.402 0 40 JCAB COc1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)NC1CC1 14190115 OTIGOAKASXFZON-INIZCTEOSA-N 457.574 0.081 0 40 JCAB CCCCn1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 21976956 XRIDXGLKHKKDDS-UHFFFAOYSA-N 490.524 0.530 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H]1O 35880132 XRBZTOWOCGDQLT-KLQZVLMRSA-N 460.391 0.965 0 40 JCAB biogenic Cn1cc([C@@H](C(=O)O)N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2cc(C(=O)O)ccc21 36365833 DEBIBEXKSPUJON-KKSFZXQISA-N 458.515 0.915 0 40 JCAB Cc1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(=O)n(-c2ccccc2)n1C 709784 MHJDOHYAYDOEOW-UHFFFAOYSA-N 469.527 0.499 0 40 JCAB biogenic O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 8849859 RWDMOVQAUWOIKF-UHFFFAOYSA-N 498.608 0.514 0 40 JCAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9581752 DNPNPNUYAUHLQK-UHFFFAOYSA-N 486.554 0.978 0 40 JCAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 9638422 AVFPPAMVCIANSG-CQSZACIVSA-N 474.495 0.234 0 40 JCAB CC(=O)N[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 9971496 ZCIVOLQZDCPPQW-ANAHPKEFSA-N 477.466 0.899 0 40 JCAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13114822 QNPAMLKRQSPPBL-SFHVURJKSA-N 479.580 0.853 0 40 JCAB CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1 13284373 XERJQLWAFDLUGV-HNNXBMFYSA-N 453.507 0.533 0 40 JCAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 19818686 HKTLMFUBUKCUCY-HXUWFJFHSA-N 497.552 0.792 0 40 JCAB COCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 20032640 INLWEQCPXQYPGB-UHFFFAOYSA-N 485.584 0.557 0 40 JCAB Cn1c(=O)c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N)n(Cc2ccccc2)c1=O 22039298 SZKYLZYJOMMTNR-UHFFFAOYSA-N 491.548 0.907 0 40 JCAB Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)[C@@H]1O 257243965 IJHYSVDEARPABI-ZQIUZPCESA-N 470.534 0.624 0 40 JCAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCO)S(C)(=O)=O 260719574 JEIBWXJYJWXOJA-HXUWFJFHSA-N 465.547 0.766 0 40 JCAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CCN(C(=O)c2ccc(O)cc2)CC1 1653617593 ZHPMBPTZXWHGPV-HNNXBMFYSA-N 458.540 0.775 0 40 JCAB O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 5885300 WJAWRIRCIFKHEV-SEFVSHJNSA-N 478.299 0.169 0 40 JCAB COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O 8624387 CECGVUNHYJFDGX-NWQKTKJLSA-N 462.952 0.135 0 40 JCAB biogenic,in-vitro O=c1[nH]c(O)c(S(=O)c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)c(=O)n1Cc1ccccc1 9345168 XJQNTCLKCYLFSW-UHFFFAOYSA-N 482.474 0.061 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 9550387 GNKGZJDTJVHYKM-INIZCTEOSA-N 490.538 0.949 0 40 JCAB O=C(NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21)[C@H]1COc2ccccc2O1 11666055 RSLLECABWNPETB-HXUWFJFHSA-N 487.524 0.899 0 40 JCAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O 32753323 LMJNTPUYTFWPPY-XMMPIXPASA-N 499.593 0.967 0 40 JCAB COc1cc(C=O)ccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 34259438 DWDIISAYNDWVDF-MNVIUDHYSA-N 481.454 0.543 0 40 JCAB CC(C)Cc1nc2ccccc2n1CC(=O)N1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1 257244338 IKWCHMHTWHIZSB-ROUUACIJSA-N 479.541 0.426 0 40 JCAB COc1cc(CN2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)ccc1OCCN(C)C 585272317 KEEGGJNEIMEOOV-IFMALSPDSA-N 464.588 0.820 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCC2)cc1OC 9577073 UEEHBVUPUIMLOK-SFHVURJKSA-N 455.533 0.616 0 40 JCAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9607843 XTXVBIQVEUQZAL-UHFFFAOYSA-N 470.507 0.770 0 40 JCAB O=c1[nH]c2ccccc2n1CCCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 21392108 VBAKWMWWBZEKDR-UHFFFAOYSA-N 486.598 0.958 0 40 JCAB COc1ccc(OCCN2CCN(CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1 22793462 OIVQCYRDICZMOS-UHFFFAOYSA-N 459.547 0.978 0 40 JCAB CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@H](Oc3c(O)cc(C(=O)O)cc3O)[C@@H](O)[C@H](O)[C@H]2O)CC1 253529739 PEERGVFNQUXNQA-OKUAOFDCSA-N 498.481 0.023 0 40 JCAB biogenic,in-vitro Cc1cn([C@H]2CC3(CCN(C(=O)c4cccc(OCCN)c4)CC3)OC[C@]2(C)O)c(O)nc1=O 257247327 IYMKGJZGRYXYBS-CVDCTZTESA-N 472.542 0.982 0 40 JCAB CN(CCc1ccccn1)[C@H]1[C@H](NC(=O)c2cc(=O)n(C)c(O)n2)C[C@@H](Oc2ccccc2)[C@@H]1O 2037884047 PMJDCAOYESIRBZ-SQMBMXPBSA-N 479.537 0.735 0 40 JCAB O=C1NC(=O)C(C(c2ccc(OCc3ccccc3)cc2)C2C(=O)NC(=O)NC2=O)C(=O)N1 2288944 HRPIMGJBENRYLD-UHFFFAOYSA-N 450.407 0.314 0 40 JCAB COCCNC(=S)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1 8775359 BPGSFQCSINVOPJ-UHFFFAOYSA-N 471.587 0.125 0 40 JCAB C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC(N)=O)C(=O)O 8791630 VFQVKZJYLTZUFI-RDJZCZTQSA-N 490.557 0.905 0 40 JCAB biogenic CN(CC(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)C1=NS(=O)(=O)c2ccccc21 9048203 LLVCYIPQJIZTKX-IBGZPJMESA-N 484.534 0.720 0 40 JCAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NC(=O)NCc1ccco1 9244807 JKEYBBFCYZQJLP-UHFFFAOYSA-N 450.473 0.568 0 40 JCAB O=C(CN1CCN(C(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1cccc(F)c1 12568946 GEQPQODZTAWORD-HXUWFJFHSA-N 466.579 0.808 0 40 JCAB CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H]3[C@H](C[C@@H](C)[C@H]12)OC(=O)[C@H]3CN1CCOCC1 20410385 MAEVJUOTUONBDB-DUUHSWNQSA-N 453.532 0.767 0 40 JCAB biogenic C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C2=O 21186039 LVNRJBUITCBVTP-JZKQVHKSSA-N 457.549 0.312 0 40 JCAB CN(C)S(=O)(=O)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1F 22512714 IGJFZUDHFPCVEI-UHFFFAOYSA-N 484.575 0.972 0 40 JCAB CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)Nc2ccc(F)cc2)c(=O)n3C)CC1 23108349 ZENCMORUQIJDTK-UHFFFAOYSA-N 468.489 0.850 0 40 JCAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccco1 35269382 QXEPRJLITSJUTB-HXUWFJFHSA-N 454.527 0.624 0 40 JCAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cn3cnc4c(cnn4C)c3=O)C2=O)cc1 96936409 CLBAAWFAFJGUGM-CXUHLZMHSA-N 468.495 0.991 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 242548033 KZLXZECIENXQCK-PWIGDYEPSA-N 467.427 0.205 0 40 JCAB CC(=O)OC[C@@H]1O[C@H](Oc2ccccc2C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253497736 FAHIAWRPNJBFDP-UNJWAJPSSA-N 468.411 0.847 0 40 JCAB biogenic CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 8628600 KCPBTDJBDDCNQE-KBPBESRZSA-N 473.490 0.132 0 40 JCAB biogenic,in-man CC(C)CNC(=O)NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl 9666101 MTLXFEGIMYXROR-UHFFFAOYSA-N 461.302 0.864 0 40 JCAB CC[C@H](C)[C@H](NC(=O)NCCN1CCN(C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)CC1)C(=O)OC 13572344 DQTDGVAYUQMPIZ-XSLAGTTESA-N 471.599 0.788 0 40 JCAB CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1OC 13728533 NGMBRLBWLRPQCO-GXTWGEPZSA-N 480.586 0.205 0 40 JCAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 18151450 GTTVKUUWQSIBRM-UHFFFAOYSA-N 481.596 0.953 0 40 JCAB CCCN(C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 102903752 GIJWDSXOISGFAX-CAMMJAKZSA-N 477.521 0.717 0 40 JCAB O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 105367760 BAIAFWNWTHLWBX-FUBOCBINSA-N 458.419 0.410 0 40 JCAB CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc(CC(C)C)nc21 8824761 YGHUSRUWLGYFJU-AWEZNQCLSA-N 497.643 0.836 0 40 JCAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)ccc1F 9519525 MMUCBVBLSBDEPU-GOSISDBHSA-N 450.492 0.699 0 40 JCAB CCOC(=O)/C=c1\s/c(=C\c2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)N1CCOCC1 9664857 UZTYWTPEOISVGN-UOEITARKSA-N 470.469 0.960 0 40 JCAB Cn1c(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O 13593426 SZFUQHJSKAAVNL-IBGZPJMESA-N 490.969 0.943 0 40 JCAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14170739 XPAULKFNBGNIIC-QZTJIDSGSA-N 471.601 0.089 0 40 JCAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 15138310 SRVUGDMFRZWDQV-HNNXBMFYSA-N 476.536 0.501 0 40 JCAB O=C(NCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100785998 WGFFASBCXBZDDT-DEJKCJRPSA-N 450.539 0.941 0 40 JCAB CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)N5CCOCC5)C(=O)[C@@H]43)[C@@H]21 245229184 PTIJSTGAMGWAQF-LRWRMMADSA-N 463.581 0.914 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)OC[C@@H]1n1ccc(O)nc1=O 257285297 PGMSGFYGTGBUAR-JTSKRJEESA-N 473.482 0.800 0 40 JCAB COc1cc2ncn(CC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)c2cc1OC 524729460 UXRSLQYDUOIJSL-SJORKVTESA-N 479.537 0.811 0 40 JCAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(-n2cnnn2)cc1 9510947 IZBHIYOETGATMF-UHFFFAOYSA-N 474.499 0.709 0 40 JCAB COCCN(C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)[C@H]1CCS(=O)(=O)C1 12985703 VVWMVVIJFIRDFE-SFHVURJKSA-N 481.571 0.728 0 40 JCAB O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13149941 MKCIOMXBSCWBKX-UHFFFAOYSA-N 456.480 0.841 0 40 JCAB CNS(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 15892511 CGTWAHJXVMHVSS-UHFFFAOYSA-N 469.541 0.877 0 40 JCAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2nnc3n2CCCCC3)CC1 22201033 DJQUUVJRRVNLKE-UHFFFAOYSA-N 488.614 0.983 0 40 JCAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCCN1C(=O)CSC1=O 25462772 FKSZCIRVLKYUIQ-UHFFFAOYSA-N 497.526 0.235 0 40 JCAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 96125607 DKAXKIIYNSJRIV-HUUCEWRRSA-N 453.542 0.835 0 40 JCAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1 8735301 BKYASQRBWOJVCC-UHFFFAOYSA-N 452.558 0.628 0 40 JCAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)C2)cc1 12491849 ZMPHUCQOKSHNRH-GOEBONIOSA-N 473.573 0.911 0 40 JCAB CC1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1=O 12534159 SIAGLUUXHSQVGQ-UHFFFAOYSA-N 479.559 0.577 0 40 JCAB CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)Nc2ccccc2F)c(=O)n3C)CC1 13037088 GTOYOCBKAPOAIY-UHFFFAOYSA-N 454.462 0.542 0 40 JCAB Cc1nn(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 14118111 YUCCNJXFRRMLEJ-SFHVURJKSA-N 458.562 0.607 0 40 JCAB O=C(NCCNC(=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1)c1ccccc1 31052192 FCJXXUQUFVGBAL-KRWDZBQOSA-N 465.553 0.312 0 40 JCAB CCCNC(=O)N1C[C@@H]2Oc3cc(-c4cccnc4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1 1534613686 WIJYTVFZGBFFTN-ZVDOUQERSA-N 489.598 0.884 0 40 JCAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1ccc(-n2nc(C)cc2C)nn1 11141260 VAOYZQYUTSHAOP-OAHLLOKOSA-N 466.589 0.523 0 40 JCAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(C[C@@H]3CCS(=O)(=O)C3)o1)C2=O 12943235 SOQNRAHQONCEDZ-LASWEOPPSA-N 471.561 0.671 0 40 JCAB O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1 31820537 VQUCXRTZYOTGIE-QVKFZJNVSA-N 492.554 0.902 0 40 JCAB COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1N1CCN(c2ncccn2)CC1 36594987 UWLYDHDRWWIBKN-VQIMIIECSA-N 466.585 0.555 0 40 JCAB COCCNC(=O)[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)C1 48299235 LIRSOOUQVPETKO-UKRRQHHQSA-N 456.517 0.812 0 40 JCAB COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 102865021 HJXMUXWOPDHTQS-XDWAVFMPSA-N 453.444 0.730 0 40 JCAB CCOC(=O)N1CCN(C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1 224850031 OGAHKNCISPFWCP-UHFFFAOYSA-N 469.560 0.949 0 40 JCAB CN1CCC(C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)CC1 643586499 IVHSVJSAPPSBHP-YTFSRNRJSA-N 495.592 0.331 0 40 JCAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9516434 ZJFWNOTUCOAXMA-QZTJIDSGSA-N 472.585 0.516 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1OC 12080671 KKLDUZBCIQKSNU-FQEVSTJZSA-N 477.539 0.526 0 40 JCAB O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12592582 BVFXOBKZHXNORH-HNNXBMFYSA-N 458.558 0.506 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n(C)c1=O 13149684 BFIXBEZQRQKGHB-UHFFFAOYSA-N 460.516 0.247 0 40 JCAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1 13691567 SWDZMSJYXIEGJV-UHFFFAOYSA-N 495.583 0.699 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)CC1 13691793 WIQPKLPQHREHOC-UHFFFAOYSA-N 489.572 0.861 0 40 JCAB Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21 23108464 AOKFFRDKCZOEEJ-UHFFFAOYSA-N 454.531 0.213 0 40 JCAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)NN1C(=O)NC2(CCCCC2)C1=O 8726697 PZVYXAXGAWGRCK-LLVKDONJSA-N 457.534 0.425 0 40 JCAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@H](O)CO)c(=O)c2cc3c(cc21)OCO3 9303416 SZIPDZVHMHRQJG-LPHOPBHVSA-N 481.505 0.561 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)cc3C3CC3)[C@@H]2SC1 9431492 YCPWHETUDKVPEF-KSSFIOAISA-N 470.454 1.000 0 40 JCAB Cn1c(=O)c2c(ncn2CCSc2ccc(S(=O)(=O)N3CCCCC3)cn2)n(C)c1=O 12520813 KBFPUWPKJFFEFS-UHFFFAOYSA-N 464.573 0.796 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](Cc3ccccc3)n3cnnn3)CC2)cc1 12914565 AIDSEHWGWQNDEY-HXUWFJFHSA-N 456.528 0.999 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2c1 12936267 ZVNKCCCFOPVIEU-UHFFFAOYSA-N 475.527 0.373 0 40 JCAB COc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCOCC1 13163879 KLEQZSRKHCNYOY-UHFFFAOYSA-N 454.534 0.768 0 40 JCAB CCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 15979602 OXGNYIJRSSBHJT-UHFFFAOYSA-N 493.586 0.995 0 40 JCAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](N1CCOCC1)C(Cl)(Cl)Cl 27025040 WURXUPZZJLPXBT-CQSZACIVSA-N 456.735 0.976 0 40 JCAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C(N)=O)c2)CC1 32438830 OXROEGDGGNLPEB-UHFFFAOYSA-N 499.567 0.786 0 40 JCAB CC(=O)Nc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1 33248195 SXVWYHCCOMVYBH-QMCAAQAGSA-N 480.470 0.680 0 40 JCAB biogenic CCOC(=O)C1=C(COC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)NC(=O)NC1 16250353 LRDSAZQJRIUZSJ-UHFFFAOYSA-N 469.491 0.900 0 40 JCAB CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 20676752 PLXWKLFCZXRGJA-HXUWFJFHSA-N 481.553 0.956 0 40 JCAB O=C1C(=O)N(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21 22569094 DCEWSFHYIDLSPF-OAQYLSRUSA-N 461.522 0.713 0 40 JCAB CC(C)c1nc2ccccc2n1CC(=O)N1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1 257307519 SZAQYVVTIWCCOR-IRXDYDNUSA-N 465.514 0.351 0 40 JCAB CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 6194869 IIBOIVREUCADIM-UHFFFAOYSA-N 463.491 0.393 0 40 JCAB O=C(C[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12592587 BVFXOBKZHXNORH-OAHLLOKOSA-N 458.558 0.506 0 40 JCAB CS(=O)(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1 13083781 KSBQUYKXXVCTKZ-UHFFFAOYSA-N 456.546 0.897 0 40 JCAB CN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13117704 QEIQLMQVWPRQSJ-UHFFFAOYSA-N 499.549 0.465 0 40 JCAB O=C(O)/C=C\c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1 103078648 CSFHSQMAKFKIJO-HLLZZGCHSA-N 485.562 0.898 0 40 JCAB COc1ccc(CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)cc1 245225827 RMKSJIQTGXYMDC-LXHROKJGSA-N 467.471 0.868 0 40 JCAB Cn1cnc2c1c(=O)n(CCCOC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F)c(=O)n2C 8745393 YGPABDLYVQXYGW-OAHLLOKOSA-N 493.517 0.359 0 40 JCAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)C2)cc1 12491838 ZMPHUCQOKSHNRH-GDBMZVCRSA-N 473.573 0.911 0 40 JCAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1)[C@H]1CCS(=O)(=O)C1 12801910 ZEXUNQRESGWVFW-YPMHNXCESA-N 466.965 0.829 0 40 JCAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1 35269449 HVMMLWFJPGEOFY-OAHLLOKOSA-N 451.593 0.144 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)OC[C@@H]1n1ccc(N)nc1=O 257232699 GMADQNUJNHPAFS-SPEDKVCISA-N 457.531 0.175 0 40 JCAB CC(C)NC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O 4200952 DYVRJBVNZKHDQZ-ZOBUZTSGSA-N 473.559 0.042 0 40 JCAB biogenic,in-vitro Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCCCC1 8692782 FPOABRCKGNMWSP-UHFFFAOYSA-N 478.527 0.189 0 40 JCAB CSCC[C@H]1NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1=O 9562621 SQFOJFJSLSNIAH-CQSZACIVSA-N 490.991 0.973 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)cc1 9738943 BHJSIKBSLJTLFC-UHFFFAOYSA-N 456.524 0.921 0 40 JCAB O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 24601970 SBLKTAPVQZWDKM-JKSUJKDBSA-N 458.627 0.911 0 40 JCAB O=C(NCCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1)c1cc(F)ccc1Br 97000487 LSYPVHDYOYRRLK-HOTGVXAUSA-N 492.367 0.010 0 40 JCAB CC1(C)C(=O)NCCN1C(=O)CCCC(=O)N1CCC[C@]2(CC1)Cc1c(O)nc(O)nc1O2 257308056 TVGFFFNSKOEERB-QFIPXVFZSA-N 461.519 0.481 0 40 JCAB O=C(N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O)N1CCOCC1 514289381 RRQIPRAZCAWNGB-GBESFXJTSA-N 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CCOC(=O)C1=c2s/c(=C\c3ccncc3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccncc1 6545899 HHRWUPHINUWWGA-IRVMHKCDSA-N 464.503 0.340 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCCSc1nnnn1-c1ccccc1 9001507 IFMRWIBVYYZQNY-UHFFFAOYSA-N 469.531 0.418 0 40 JCAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N[C@H]1CCS(=O)(=O)C1 11473424 CQHHSZWZURXVQP-AWEZNQCLSA-N 478.976 0.975 0 40 JCAB CN(C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)[C@@H]1CCS(=O)(=O)C1 12582105 OXVAZJWZQVLHBB-OAHLLOKOSA-N 484.600 0.172 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)cc2C)CC1 22609511 FSUQDLPOEPEWCC-LJQANCHMSA-N 459.547 0.733 0 40 JCAB C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1 22799767 AQEQGMDOUQASBW-IBGZPJMESA-N 479.647 0.401 0 40 JCAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 31773033 GQJMGEZMHBVKBR-INIZCTEOSA-N 494.594 0.096 0 40 JCAB CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(O)nc3=O)[C@@H](O)[C@@H]2O)cc1 257281627 OQEDENAJOJVARE-BRSBDYLESA-N 492.504 0.968 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OC)[C@H]1c1cccnc1 1835453 WPEUCVGEHXJKLN-IZNAZMGOSA-N 464.503 0.340 0 40 JCAB CSCC(=O)N1C[C@@H](NC(=O)NC(C)C)C[C@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 4200862 HLLJIOMJVCELAY-IPELMVKDSA-N 488.614 0.721 0 40 JCAB biogenic,in-vitro CCn1cnc2c1c(=O)n(CC(=O)N1CCN(C(=O)C3CC3)CC1)c(=O)n2Cc1ccccc1 8746632 VAXAWBZUFMUJFV-UHFFFAOYSA-N 464.526 0.509 0 40 JCAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9509275 KDMVMLBHBBHKRL-ZDUSSCGKSA-N 468.582 0.708 0 40 JCAB COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)N3CCC(C(N)=O)CC3)C(=O)[C@@H]1C2 13688411 RLZJVACGOOBUEK-KRWDZBQOSA-N 458.515 0.897 0 40 JCAB Cn1cc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cn(Cc4ccccc4)nn3)CC2)cc1C(N)=O 28744117 KPZAGMSABWWAOC-BQYQJAHWSA-N 483.554 0.310 0 40 JCAB CN1CCN(S(=O)(=O)c2ccc(-c3noc(C4CCN(S(C)(=O)=O)CC4)n3)cc2)CC1 36351133 XUYWAGOROYRLHL-UHFFFAOYSA-N 469.589 0.812 0 40 JCAB Cc1nc2ccccc2n1CCCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1 257293645 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40012250 AWHIACSXDXWYFA-QZTJIDSGSA-N 467.613 0.644 0 40 JCAB Cc1nc(N2CCCC2)[nH]c(=O)c1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 58315625 ZJJLZEBTANCHLM-UHFFFAOYSA-N 475.571 0.558 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 4277851 GORONBPZODIXCJ-PMACEKPBSA-N 464.588 0.849 0 40 JCAB biogenic,in-vitro O=C(NCCc1ccco1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577381 NLQJWRYTPKFEJQ-QGZVFWFLSA-N 457.455 0.770 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2cccc(N(C)C)c2)c(N)n(Cc2ccccc2)c1=O 9635572 LJMIHCASKSMGBU-UHFFFAOYSA-N 494.504 0.919 0 40 JCAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14692271 YSPFLVBJGIDMPO-UHFFFAOYSA-N 452.508 0.913 0 40 JCAB COCCNC(=O)CS(=O)(=O)c1cn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c2ccccc12 16047456 DDEFDNQNCQFWLV-IYBDPMFKSA-N 451.545 0.813 0 40 JCAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 36589719 MPMVQDYAMNQFFZ-AQEOSJORSA-N 485.628 0.579 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)OC[C@@H]1n1cnc2c(N)ncnc21 257274995 NNOCBHIBEZLBKG-BSRJHKFKSA-N 481.557 0.758 0 40 JCAB O=C(C[C@@H]1C[C@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 604381805 PGTMNYMFFKDOHY-GRLWTPEZSA-N 452.520 0.087 0 40 JCAB biogenic,in-vitro Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 8826082 XRLOGLAUOOOEFN-FLFQWRMESA-N 482.522 0.324 0 40 JCAB O=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9128232 BIQZKLUUNVGQKN-UHFFFAOYSA-N 464.525 0.759 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)cc3C3CC3)[C@H]2SC1 9431487 YCPWHETUDKVPEF-RDTXWAMCSA-N 470.454 1.000 0 40 JCAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)NC[C@@H]1COc2ccccc2O1 14109193 BCTAXUSCUQFJBX-UONOGXRCSA-N 452.558 0.841 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O 23717754 POEKFFJZCUFZTE-HNNXBMFYSA-N 451.549 0.683 0 40 JCAB CS(=O)(=O)N1CCN(CCNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1 48262632 WNHRBGWOUZYDRA-UHFFFAOYSA-N 455.540 0.693 0 40 JCAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@@H](C)[C@@H]12 242543277 JUZNIMUFDBIJCM-UCAKUSFQSA-N 475.523 0.941 0 40 JCAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1 575421198 IKUKYUJGXJBLGD-RTBURBONSA-N 453.542 0.693 0 40 JCAB COc1cc(CN2CC[C@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCOCC1 585273902 STOUOGRJCZDEFW-VWLOTQADSA-N 476.618 0.507 0 40 JCAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 13063540 SPNYPCTYHZHQNC-NRFANRHFSA-N 488.566 0.860 0 40 JCAB CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)NCc2ccccc2OC)c(=O)[nH]c1=O 14249129 XGBAFHNQTDBDBF-UHFFFAOYSA-N 461.519 0.613 0 40 JCAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1)Nc1cccc(Cl)c1 19818644 WIHZXZGBHCMQEL-GOSISDBHSA-N 471.949 0.608 0 40 JCAB Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3c[nH]c(=O)n(Cc4ccccc4F)c3=O)n2)n1 77099867 RUDMMXCKDLJKNQ-UHFFFAOYSA-N 479.472 0.513 0 40 JCAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 225117605 INNGRTQXBBTTPT-UHFFFAOYSA-N 474.542 0.979 0 40 JCAB CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC[C@H]2CO)NC(=O)c2ccccc2OCCN(C)C1=O 643566616 UMPNRYLREGGANS-SXKCCIOGSA-N 488.585 0.540 0 40 JCAB Cn1c(=O)c2c(nc(NCc3ccc(S(N)(=O)=O)cc3)n2Cc2ccc(F)cc2)n(C)c1=O 8775489 VPXBYSYRRFPCQQ-UHFFFAOYSA-N 472.502 0.881 0 40 JCAB O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12797442 TXZQVPUPWIWACI-XNTDXEJSSA-N 474.539 0.865 0 40 JCAB CCOC(=O)c1cnc(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1N 19066814 VAXWLCSSBQCWLD-UHFFFAOYSA-N 495.583 0.665 0 40 JCAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 20030827 VDPIMPUNDLZXKW-UHFFFAOYSA-N 485.584 0.891 0 40 JCAB O=C(c1ccc2c(c1)CCO2)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 23110789 NKWPCKSOHUDLJZ-UHFFFAOYSA-N 458.540 1.000 0 40 JCAB C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCCN)cc3)CC2)C[C@@H]1n1ccc(O)nc1=O 257253493 JZDWZWKPBLUOSD-AVRDEDQJSA-N 458.515 0.674 0 40 JCAB Cn1c(N)c(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c(=O)n(C)c1=O 8726159 UZXHYLKGAZNNSE-UHFFFAOYSA-N 455.544 0.818 0 40 JCAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCOCC1 9083651 FWSKACMUGYWUKR-BMIGLBTASA-N 455.316 0.423 0 40 JCAB Nc1nc2c(nc(SCc3cccc4ccccc34)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 9109082 HKLWGCLGJDJWAW-NVQRDWNXSA-N 455.496 0.759 0 40 JCAB biogenic CCOC(=O)N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1 9518892 LEOHBTHRIXKLCB-UHFFFAOYSA-N 456.499 0.984 0 40 JCAB COc1ccc(C(=O)N[C@H](C(=O)N2CCN(C(C)=O)CC2)S(=O)(=O)c2ccccc2)cc1 9764195 QXVUEEJKVWZNTI-NRFANRHFSA-N 459.524 0.916 0 40 JCAB CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11905985 BKFNGWQKVJBVAJ-CQSZACIVSA-N 450.560 0.259 0 40 JCAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)n(C)c1=O 12529452 SKAJWZCYEZLTOQ-UHFFFAOYSA-N 458.563 0.855 0 40 JCAB Cn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc21 13037113 JUBXGKIRJCCKHJ-UHFFFAOYSA-N 468.514 0.565 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc(C(F)(F)F)cc3C)[C@H]2SC1 13960088 PIKGYWIKXMIRHL-CZUORRHYSA-N 476.433 0.902 0 40 JCAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 20032300 APWZEHYIDSCWRU-KRWDZBQOSA-N 459.590 0.385 0 40 JCAB CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc2)CC1 25777495 CDHCWXMRSNFYPF-UHFFFAOYSA-N 471.630 0.590 0 40 JCAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 36589720 MPMVQDYAMNQFFZ-CPFNUKBASA-N 485.628 0.579 0 40 JCAB C[C@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@@H](C)C(=O)O)ccc1-2)C(=O)O 8700769 FLOJQRYEBZAWNW-QWRGUYRKSA-N 468.509 0.761 0 40 JCAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 8855209 DJACQCUNXUHBLB-IBGZPJMESA-N 495.941 0.891 0 40 JCAB aggregator COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 9600254 GBAILDLITGNJEF-LJQANCHMSA-N 463.512 0.483 0 40 JCAB O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NC(=O)NCc1ccccc1 9664215 LCRCICCXCRWFGZ-UHFFFAOYSA-N 459.402 0.951 0 40 JCAB CC(C)CN(C(=O)COC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1 16044356 NOPYPIIYEYJCGY-GAJHUEQPSA-N 491.566 0.595 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 224250022 GQFCMFYPQXDRRU-UHFFFAOYSA-N 481.552 0.667 0 40 JCAB O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1 409001593 JHNNHNFBGJTRHG-UHFFFAOYSA-N 459.430 0.710 0 40 JCAB COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O 575424491 AOYBKMVVXZTQKO-MSOLQXFVSA-N 470.525 0.712 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)COc1cccc2ccccc12 975387 XONRWRMHSNYXSM-MRXNPFEDSA-N 451.483 0.853 0 40 JCAB in-vitro CCCCn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n[nH]c1=O 12904784 PRJZNEHASHFNKF-KRWDZBQOSA-N 461.544 0.974 0 40 JCAB CC(C)N1[C@H]2OC(C3O[C@@H]4[C@@H](O3)N(C(C)C)S(=O)(=O)N4C(C)C)O[C@@H]2N(C(C)C)S1(=O)=O 18054751 ZIEDAKIIJRZKNM-RUPPMWDTSA-N 498.624 0.395 0 40 JCAB C[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCN(CC(=O)NC2CC2)CC1 22800325 YBONFVNUTVTNFW-CQSZACIVSA-N 472.011 0.814 0 40 JCAB COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1 27914865 OUSRVSNXFVWDKX-UHFFFAOYSA-N 473.555 0.831 0 40 JCAB COc1ccc(OC)c(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1 575420210 AOXLTSIAGBNXBM-STQMWFEESA-N 453.560 0.069 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cc(CC(C)C)nn2C)CCCCOC[C@H](O)[C@@H]1O 643584852 LGIBADMCPKIWGV-VABKMULXSA-N 482.622 0.847 0 40 JCAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)c(=O)[nH]c1=O 9125570 ABLUXMPAAJANOJ-UHFFFAOYSA-N 477.477 0.528 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2OC)cc1C 9600496 ADWJBCHSNDVFIV-FQEVSTJZSA-N 477.539 0.792 0 40 JCAB O=C(NC(=S)N1CCN(C(=O)c2ccco2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12561527 RBVFJKVCXPPBFX-UHFFFAOYSA-N 492.579 0.773 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc(C(F)(F)F)cc3C)[C@@H]2SC1 13960085 PIKGYWIKXMIRHL-BBRMVZONSA-N 476.433 0.902 0 40 JCAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CNC(=O)C(=O)NCCC2=CCCCC2)C1=O 14067565 XDXRSJSVZXKCLS-HSZRJFAPSA-N 455.515 0.998 0 40 JCAB COc1cc2ncn(CC(=O)NCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC 20745013 ZVHGYCNQALZOPL-UHFFFAOYSA-N 465.510 0.879 0 40 JCAB O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCCN2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643913301 PZJMRRRJCMCFBP-FNAHDJPLSA-N 481.565 0.132 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2C[C@@H](O)COc1ccc(Cl)cc1Cl 6444854 CDDUQHDCZDBASV-LLVKDONJSA-N 458.302 0.964 0 40 JCAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O)c1cccc(F)c1 8624552 PEJBQNXNPMWGDH-PABCKOPISA-N 457.502 0.784 0 40 JCAB biogenic,in-vitro CCCn1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc2cc(S(=O)(=O)N(C)C)ccc21 12628240 HYKNCNLSWKHGAV-UHFFFAOYSA-N 459.532 0.492 0 40 JCAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCCN1C(=O)CSC1=O 13074802 HFXICUSBCNOJPB-UHFFFAOYSA-N 481.508 0.727 0 40 JCAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCOCC2)c1 17026631 QLAORAQUAOJXNU-UHFFFAOYSA-N 456.528 0.802 0 40 JCAB CN1CCN(S(=O)(=O)c2cccc3c(S(=O)(=O)N4CCN(C)CC4)cccc23)CC1 20010630 PJENYGGHMCOCDB-UHFFFAOYSA-N 452.602 0.712 0 40 JCAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)CC1 24882916 CTHOONLTQLZMPP-BEFAXECRSA-N 457.980 0.817 0 40 JCAB COCCn1nc([C@@H]2CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)n(C2CC2)c1=O 77150852 KKPMTJQRQRSIDE-MRXNPFEDSA-N 455.581 0.404 0 40 JCAB O=C(NC1CS(=O)(=O)C1)[C@@H]1CN(Cc2ccnc(N3CCOCC3)c2)CC12CCOCC2 585101815 CDWIFKIHDBHWNY-IBGZPJMESA-N 464.588 0.060 0 40 JCAB C[C@@H]1NC(=O)CC[C@@H](C(=O)NCCN2CCCCC2)NC(=O)c2ccccc2OCCN(C)C1=O 643564394 LNJUZAYMQBNADH-ICSRJNTNSA-N 487.601 0.523 0 40 JCAB COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3c2=O)cc1 14811844 YLYJXNTZVUEFJZ-PBZQEHOFSA-N 460.435 0.656 0 40 JCAB endogenous,in-man CCN(CC)S(=O)(=O)c1ccc(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc1 19193923 CMSLIQVINVIEDX-LLVKDONJSA-N 455.562 0.455 0 40 JCAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)cc2)CC1 23873334 ZEEZFYWTAUFYQY-UHFFFAOYSA-N 497.577 0.633 0 40 JCAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCN(CC(=O)N(C)C)CC3)CC2)c1C 35351345 OPHUECUXUHPLMO-UHFFFAOYSA-N 493.674 0.459 0 40 JCAB COCCCN(C(=O)CN1C(=O)[C@@H](C)Oc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 40024681 SBPVWKNGZUROPG-OAHLLOKOSA-N 473.530 0.958 0 40 JCAB CC(=O)N[C@H]1[C@H](Oc2cccc(C(=O)O)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 97142190 ZXRARLHLTDZJSY-DRJBRKBZSA-N 467.427 0.420 0 40 JCAB CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O 2037883926 JGTSFIMFKSORAV-VXKWHMMOSA-N 456.478 0.530 0 40 JCAB O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 5885443 QWDGLZHOPSUVIE-PDOICOKGSA-N 478.299 0.171 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C=O)cc1 6073704 FVQYHIYFHAVCLA-ZPAWYTMASA-N 451.428 0.534 0 40 JCAB O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 8677555 DAHYNHJEPAGJJP-IAGOWNOFSA-N 473.979 0.921 0 40 JCAB Cc1cccc(OC[C@@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 9110058 WMIUTHXLLCSTRX-INIZCTEOSA-N 453.503 0.870 0 40 JCAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 9507788 RMAZEZYMJARMQE-UHFFFAOYSA-N 495.579 0.855 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C[C@H]3CCCO3)CC2)cc1 9739254 NJXCEQRFWVTUEF-MRXNPFEDSA-N 466.589 0.786 0 40 JCAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)CC1 20504001 STJCVHLOCNCAHA-UHFFFAOYSA-N 458.494 0.895 0 40 JCAB CCOC(=O)N1CCC(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)OC)c2)CC1 32745479 XEXPGJBJBLANDH-UHFFFAOYSA-N 457.505 0.762 0 40 JCAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 36386330 XSIIJFOGBZRSMW-CXUHLZMHSA-N 475.571 0.891 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NCc1ccc2c(c1)OCO2 36408747 BIHBAWLGUCNVHV-UHFFFAOYSA-N 475.523 0.809 0 40 JCAB COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 253617275 GAMYVSCDDLXAQW-TXZRGUEPSA-N 462.407 0.059 0 40 JCAB Cc1ccc2[nH]c(CCC(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)nc(N)nc54)C3)nc2c1 257268251 MKVRJMCWMUEJQF-IBRHDDFTSA-N 479.545 0.694 0 40 JCAB COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O 575424499 AOYBKMVVXZTQKO-ZWKOTPCHSA-N 470.525 0.712 0 40 JCAB COc1cc(C(=O)OCCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC 8740302 LJEBTSOEROHMGJ-UHFFFAOYSA-N 489.529 0.731 0 40 JCAB biogenic CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)CC1 12863844 IHKHFGKADVGLJA-HOCLYGCPSA-N 456.540 0.609 0 40 JCAB biogenic CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1 13735948 LXPGQFJCWHLMCM-UHFFFAOYSA-N 481.556 0.453 0 40 JCAB COCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 15221874 MNCXFBBPERUXNU-HXUWFJFHSA-N 481.596 0.903 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)CC1 22059144 ZZOYNKPNBRYSST-OAQYLSRUSA-N 475.527 0.592 0 40 JCAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc2c1 25104653 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VYWRRDGJMWRIMF-LJQANCHMSA-N 478.553 0.729 0 40 JCAB COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1 27914798 FWNLGECFIGRANG-UHFFFAOYSA-N 474.539 0.798 0 40 JCAB Cn1cc(C(=O)N2CCC(C(N)=O)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337719 UVPMMCLLBDKGGW-UHFFFAOYSA-N 495.005 0.922 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1 224271420 MINHNDITAKRYMA-UHFFFAOYSA-N 455.558 0.996 0 40 JCAB COc1ccc2c(c1OC)O[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@@H]21 253613280 PCIXSTFFMHVOMF-HRHRBMGXSA-N 462.451 0.492 0 40 JCAB biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](SC(=S)N(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8497713 FBQYBXQYUKZNKC-LJIZCISZSA-N 451.519 0.649 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc3nsnc23)cc1 12407571 CCMBDZYOYGFNLX-UHFFFAOYSA-N 455.543 0.907 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O 14624542 WSPUEIKVPMYXSR-UHFFFAOYSA-N 481.575 0.527 0 40 JCAB CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)CC1 20519607 JHTQBYRHNFOGFA-UHFFFAOYSA-N 468.514 0.591 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 34886390 VYIXLDWAUXJJRC-UHFFFAOYSA-N 473.511 0.572 0 40 JCAB CCCNC(=O)N1C[C@@H]2Oc3cc(-c4cnn(C)c4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1 1534613800 YVGBAJFVNHMTCA-NSHGMRRFSA-N 492.602 0.223 0 40 JCAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1c(F)cc(F)cc1Br 3381291 VYWJSBCNWOTBQJ-SSDOTTSWSA-N 472.264 0.783 0 40 JCAB CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccc(Br)cc2)CC1 8659788 ZBDXFKAFSDVTKP-UHFFFAOYSA-N 475.347 0.831 0 40 JCAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O 9548910 VMMULXVKIVKXHO-QFIPXVFZSA-N 458.540 0.936 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 9672647 XPNMFFANTMCOBG-NRFANRHFSA-N 488.566 0.119 0 40 JCAB COCCn1cc(C(=O)N2CCN(C(=O)COC)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666212 SDLHQPTUOFBYSP-UHFFFAOYSA-N 453.499 0.716 0 40 JCAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2ccc(F)cc21 36360370 AUHXPYKBRAXYBX-NRFANRHFSA-N 462.478 0.467 0 40 JCAB C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]2O 85733559 FQYGGFDZJFIDPU-LYTIXHCGSA-N 464.511 0.497 0 40 JCAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCN1CCOCC1 101468629 HGBIUECTHWWSSL-GBESFXJTSA-N 498.621 0.864 0 40 JCAB CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C)C[C@H]3C(=O)NC[C@H]1O2 253394207 AUYOIQYOWWALHY-ZJDLJICXSA-N 487.601 0.965 0 40 JCAB COc1cc([C@H](c2n(CCN(C)C)c(C)c(C)[n+]2[O-])C2C(=O)NC(=O)NC2=O)cc(OC)c1O 524732322 LEGVWOPNHIXGAM-INIZCTEOSA-N 475.502 0.137 0 40 JCAB COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c(OC)c1 575426418 STPKBPSBRAEQMP-VHSXEESVSA-N 495.790 0.634 0 40 JCAB OC[C@H]1O[C@@H](n2cnc3c(N4C[C@H]5CC[C@H]4[C@@H]4CN(Cc6ccccc6)C[C@H]54)ncnc32)[C@H](O)[C@@H]1O 656403348 QXIBWQAGNHXOGA-JZYHYOPDSA-N 492.580 0.785 0 40 JCAB CC(=O)N[C@H]1[C@@H](Oc2nc3ccccc3o2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 9494238 GTAOARWQIVTGDK-OMQSBVIBSA-N 464.427 0.863 0 40 JCAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 9744627 UOFHNTVJYGYRJU-UZUQRXQVSA-N 477.481 0.728 0 40 JCAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1)N1CCOCC1 12601038 DHRLIEPPTHHISO-UHFFFAOYSA-N 486.594 0.782 0 40 JCAB COc1ccc(NC(=O)CCc2c(C)nc(C)[nH]c2=O)cc1S(=O)(=O)N1CCOCC1 16469010 FOCWYYQMJLEFFX-UHFFFAOYSA-N 450.517 0.988 0 40 JCAB Cc1ccc(OC[C@H](O)Cn2c(NCCCN3CCOCC3)nc3c2c(O)nc(=O)n3C)cc1 20479331 DIWIFZYVEWODCR-QGZVFWFLSA-N 472.546 0.718 0 40 JCAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1 36354230 ZRFFVIIDRDDMJC-QVKFZJNVSA-N 492.554 0.902 0 40 JCAB Cc1noc(C)c1CN1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@]2(C[C@H](O)[C@H](O)C2)C1 253405589 SQTXYDHGHCLSDE-UYZIEWPDSA-N 481.571 0.327 0 40 JCAB O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cocn2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643586559 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C[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCC(=O)O)c2)C[C@H]1n1cnc2c(N)ncnc21 257260212 LBUQTBCRSXIGBS-QDUSTFBWSA-N 456.459 0.071 0 40 JCAB CS(=O)(=O)N1CC[C@]2(CCn3cc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c(=O)nc32)C1 306123430 AMYSMIAFJFBPDD-HSZRJFAPSA-N 485.566 0.148 0 40 JCAB CN1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1 408828284 LKIGPUKXYYSVGQ-OAQYLSRUSA-N 492.623 0.524 0 40 JCAB CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(-c4cnn(C)c4)ccc3C(=O)N2)CC[C@@H]1O 514287660 WNSJXQBRCJIWKY-LUEXDFBHSA-N 483.569 0.697 0 40 JCAB COCn1[nH]cnc1=NCCNC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O 604404065 AYZYCZVEUXHFKD-OAHLLOKOSA-N 473.486 0.736 0 40 JCAB biogenic COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)c3cccc(F)c3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1 3838775 MNNLOBMQPWEGDP-PLACYPQZSA-N 471.485 0.197 0 40 JCAB biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4353255 WFUOWCBLXHATHL-XDWAVFMPSA-N 481.454 0.996 0 40 JCAB O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 5223649 JARFLQGNRAJUDJ-GSEOLPGOSA-N 452.419 0.878 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)n(C)c1=O 9284991 YIWDIQORFZESCL-UHFFFAOYSA-N 452.452 0.400 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2cccs2)cc1 9577621 NJJSKLHEEKAXGR-QGZVFWFLSA-N 467.569 0.969 0 40 JCAB Cn1c(N)c(C(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2ccccn2)c(=O)n(C)c1=O 9584613 OGOGUEHAXWPZEF-UHFFFAOYSA-N 498.569 0.520 0 40 JCAB COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 9600236 FDCIETWJDFHRIW-LJQANCHMSA-N 465.503 0.656 0 40 JCAB Nc1nccnc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 10139022 ZFSTTWUPUDFWRG-UHFFFAOYSA-N 455.496 0.902 0 40 JCAB CCCCCn1c(-c2ccncc2)nn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)c1=S 35590935 KDWMQRGEKPTREF-WAXPSYRMSA-N 451.549 0.782 0 40 JCAB COCCNC(=O)[C@H]1CC[C@@H](C)N(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)C1 48300291 VOLPFIFKWACRCA-KGLIPLIRSA-N 456.517 0.812 0 40 JCAB COc1ccc([C@H]2[C@H]3C(=O)N(C)C(=O)[C@@H]3N3[C@@H](c4ccc(OC)cc4)[C@H]4C(=O)N(C)C(=O)[C@H]4N23)cc1 100772461 MAUSLCIJLGNLSL-OGVIVNNGSA-N 490.516 0.999 0 40 JCAB COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c(OC)c1 575426419 STPKBPSBRAEQMP-ZJUUUORDSA-N 495.790 0.634 0 40 JCAB COc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)ccc1OCCCN(C)C 585273513 QFYAWSZLLUISIO-VWNXMTODSA-N 458.559 0.758 0 40 JCAB COc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCc1c(C)noc1C 3432065 UGCDLYWGMVWFCC-UHFFFAOYSA-N 472.454 0.898 0 40 JCAB COC(=O)[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4963000 WHOZVTRJBUHSGV-REVBEMBVSA-N 470.822 0.345 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)C[C@H](C)O1 26193407 XRICRHHIKZCBSP-GJZGRUSLSA-N 466.564 0.156 0 40 JCAB CC(C)=CC(=O)O[C@H]1[C@H]2C(C)=C[C@H](O)[C@H](O)[C@]2(C)[C@@H]2[C@]34CO[C@@]2(O)[C@H](O)[C@@H](C)[C@H]3CC(=O)O[C@@H]14 43077037 GHYBVLUUZDLXRW-RWDYWQKWSA-N 478.538 0.446 0 40 JCAB CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCN(C)CC2)NC(=O)c2ccccc2OCCN(C)C1=O 643582528 GNXKHIBNPJWTNP-UXHICEINSA-N 487.601 0.331 0 40 JCAB CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@H](O)[C@H](CO)O2)cc1 5956328 LGGVWPOOAPXSTI-RWMBFGLXSA-O 468.416 0.311 0 40 JCAB CN(C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)[C@H]1CCS(=O)(=O)C1 8723569 CHGRLRYBTXGINU-AWEZNQCLSA-N 471.557 0.415 0 40 JCAB COc1cccc(-n2cnn(CN3CCN(C(=O)[C@H]4CCS(=O)(=O)C4)CC3)c2=S)c1 12545805 GGGBUNRPWFNDEO-HNNXBMFYSA-N 451.574 0.948 0 40 JCAB O=C(C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)N1CCOCC1 12581086 BADISNRFNJJAAV-UHFFFAOYSA-N 480.768 0.794 0 40 JCAB COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)c(OC)c1 38828095 TYIKTIBBFMJOFA-CYBMUJFWSA-N 470.486 0.553 0 40 JCAB COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)CC1 8776223 MTTORSCWMRGHLK-XMMPIXPASA-N 490.524 0.787 0 40 JCAB Nc1cc(N)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)n1 8893714 WMANXMPCCLNPBS-UHFFFAOYSA-N 493.615 0.993 0 40 JCAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)N[C@H]1CCS(=O)(=O)C1 9048329 JKWASJHVCFOPBH-DQPZFDDXSA-N 489.591 0.330 0 40 JCAB COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)OCC(=O)NCc2ccco2)c1OC 9539547 SZFQUVIIFHOHQH-UHFFFAOYSA-N 468.484 0.791 0 40 JCAB CCc1cccc(OC[C@@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10274025 FFXVLCJZEPOQLT-KRWDZBQOSA-N 456.547 0.188 0 40 JCAB CCCCCn1c(-c2ccncc2)nn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c1=S 17270063 KDWMQRGEKPTREF-YUAHOQAQSA-N 451.549 0.782 0 40 JCAB CN1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1 408828279 LKIGPUKXYYSVGQ-NRFANRHFSA-N 492.623 0.524 0 40 JCAB NS(=O)(=O)Cc1ccc(CNC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 9256611 CHFXIUUXYVYDDZ-QFIPXVFZSA-N 456.524 0.875 0 40 JCAB CC(C)(C)n1ncc2c(=O)n(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cnc21 10250953 HAFVOKJRDZYFDH-UHFFFAOYSA-N 460.516 0.753 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12080787 GUDDCYQETQHZKA-HXUWFJFHSA-N 461.540 0.826 0 40 JCAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)c1cccc(F)c1 15675289 JOIBLCXEZPUALU-GKJHBJHPSA-N 458.490 0.179 0 40 JCAB biogenic,in-vitro CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 22759905 XTYCEXQOGVEDFR-HXUWFJFHSA-N 479.580 0.569 0 40 JCAB COc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO)ccc1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O 31155660 PHHIEOZUONPPQY-QFLVBGESSA-N 492.521 0.742 0 40 JCAB biogenic,in-vitro COCCN(C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32994553 YSTIKOQHOPXODO-ZDUSSCGKSA-N 457.487 0.439 0 40 JCAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCOCC3)C2)cc1OC 408598054 ZDUJBZDKOVGVTN-QGZVFWFLSA-N 455.577 0.943 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)cc1C 3027722 QVSZRNWQXHPYNY-GOSISDBHSA-N 451.501 0.766 0 40 JCAB CC(C)C[C@@H](NC(=O)C1=C[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1)C(N)=O 3840058 LKEWPLHLYXPAHX-QBPKDAKJSA-N 493.504 0.420 0 40 JCAB biogenic,in-vitro COc1cc2c(cc1OC)[C@]13CCN4C(=O)C(=O)[C@@H](C[C@@H]41)[C@H]1[C@@H]3N2C(=O)C[C@H]1OCC(=O)O 4143688 XJFDJPYPGIYKFI-JBTDFDBYSA-N 456.451 0.350 0 40 JCAB Cn1c(=O)c(C(=O)COC(=O)c2ccccc2NS(C)(=O)=O)c(N)n(Cc2ccccc2)c1=O 10265567 BFQHKULWLASTDM-UHFFFAOYSA-N 486.506 0.589 0 40 JCAB CC[C@@H](C)N(C(=O)COC(=O)CNC1=NS(=O)(=O)c2ccccc21)[C@@H]1CCS(=O)(=O)C1 12639182 KJCVADLYRWJSMO-ZIAGYGMSSA-N 471.557 0.083 0 40 JCAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12849649 ZIIKLRWJPMILNF-ZDUSSCGKSA-N 498.608 0.512 0 40 JCAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 32903986 DENCYUIIRUPMSG-LLVKDONJSA-N 450.498 0.574 0 40 JCAB CCN(C(=O)[C@H](C)OC(=O)c1ccccc1CN1C(=O)CNC1=O)[C@H]1CCS(=O)(=O)C1 40025722 CGNHEOKGPAYNRO-ZFWWWQNUSA-N 451.501 0.319 0 40 JCAB CCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2 585290889 IPTNYADRRKPNJF-WCJKSRRJSA-N 476.578 0.025 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@H](O)COc1cccc2ccccc12 975386 XONRWRMHSNYXSM-INIZCTEOSA-N 451.483 0.853 0 40 JCAB in-vitro O=C(Cn1nnc(-c2cccs2)n1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 8708341 PNIAVOQUUBAQNS-ZDUSSCGKSA-N 482.569 0.506 0 40 JCAB COc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1 12995189 LTZKFGDHSCQFJT-ZFWWWQNUSA-N 474.557 0.328 0 40 JCAB COc1ccccc1NC(=O)CNC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 13464843 FJVUTZGVNQWPDB-HMPZBHLVSA-N 493.513 0.263 0 40 JCAB O=S1(=O)NC[C@H](O)CN(Cc2ccc(F)cc2)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 253399098 IKZHCXCUFQPMKZ-GJPOJAMWSA-N 480.558 0.862 0 40 JCAB CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCCN)cc2)[C@H](O)[C@H]1O 257264269 LTROHFCBGAASHO-FPAYPSAMSA-N 455.519 0.451 0 40 JCAB COc1ccc([C@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1OC 2060989915 SXHOGLPTLQBGDO-PVIDWDEWSA-N 464.467 0.307 0 40 JCAB COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4OC)CC3)[C@H](O)[C@@H]2O)cc1 8627153 BMFGLJHTRANQIF-TVYALGDOSA-N 499.564 0.662 0 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JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1OC 9519501 XHSZLZVCVFFSHD-LJQANCHMSA-N 478.527 0.269 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](NC(=S)NCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16321716 VVSYQGBORQWETA-HGJUEJDCSA-N 496.538 0.734 0 40 JCAB CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 20031277 QDFMZENSHSTJOS-UHFFFAOYSA-N 455.558 0.978 0 40 JCAB CC(=O)N[C@H]1[C@H](OC(=O)c2cccc(O)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 97142183 AXXCWWAHEDWVAB-FKAKKMJLSA-N 467.427 0.205 0 40 JCAB CS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 260886106 DWAYRUDUQWYFSI-INIZCTEOSA-N 459.590 0.638 0 40 JCAB NC(=O)NC[C@@H]1CCCN(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 514354207 CATHVZITLJGTDU-INIZCTEOSA-N 453.565 0.439 0 40 JCAB CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(=O)n(C)c1=O 3337791 MPJAFEDVLVSYPV-ZDUSSCGKSA-N 462.528 0.877 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NC3CCCC3)c2)CC1 9391451 KNJMQHYUWYBCDV-UHFFFAOYSA-N 480.543 0.465 0 40 JCAB Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccncc2)c(=O)n(C)c1=O 9491048 HBZDJRYPKVCESH-UHFFFAOYSA-N 464.507 0.794 0 40 JCAB COc1ccc(CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 12276998 RMKSJIQTGXYMDC-TWGBQZSLSA-N 467.471 0.868 0 40 JCAB O=C1C[C@@H](c2ccc(S(=O)(=O)N3CCN(CCN4C(=O)c5ccccc5C4=O)CC3)cc2)CN1 12377218 WJHKELSDIWUXCX-GOSISDBHSA-N 482.562 0.893 0 40 JCAB COc1cccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c1 12406241 HUSXGRGTGWRJQT-VIYGXFRKSA-N 453.444 0.730 0 40 JCAB CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1 12807103 IKYKEJOQCSRJNJ-CQSZACIVSA-N 494.433 0.954 0 40 JCAB CCn1cnc2c1c(=O)n(CC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 13040504 HHNSENPGUKRSOA-INIZCTEOSA-N 459.528 0.073 0 40 JCAB CN1CCN(c2ccc(C(=O)N(C)[C@H]3CC[C@@](O)(Cn4cnc5c(N)ncnc54)[C@H](O)C3)cc2)CC1 257263202 LOWFJWYSYHORDO-WZOHSFFVSA-N 494.600 0.577 0 40 JCAB CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)c(=O)n(C)c1=O 9983585 HMLNVQLSAYTXPN-GFCCVEGCSA-N 464.906 0.983 0 40 JCAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 20032296 APWZEHYIDSCWRU-QGZVFWFLSA-N 459.590 0.385 0 40 JCAB CN(C)C(=O)[C@@H]1CN(C(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c2ccccc2O1 21677471 NRKWLVCIRCZZKY-ICSRJNTNSA-N 499.545 0.968 0 40 JCAB CC(C)CN(C(=O)CN1CCN(C(=O)C(C)C)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 31541577 BJSSVPXMDRFULK-UHFFFAOYSA-N 450.584 0.564 0 40 JCAB COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1OC 59728363 PMHWEGVKSVMZAG-PFKOEMKTSA-N 490.461 0.665 0 40 JCAB COc1cccc(-c2ccc3c(c2)O[C@H]2CN(C4COC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 1534613846 ZGTRQMSWUIPURP-WPYKKVEZSA-N 489.594 0.777 0 40 JCAB CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O 2037880258 ZQRCSTMIRQPXPE-GOTSBHOMSA-N 470.505 0.921 0 40 JCAB COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1 8497738 HJXMUXWOPDHTQS-PFAUGDHASA-N 453.444 0.730 0 40 JCAB biogenic CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc3ccccc3c2)CC1 9110562 CRDTUIHMSQIREJ-GOSISDBHSA-N 464.526 0.768 0 40 JCAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 9664346 KVXZRDIDAPEDGN-UHFFFAOYSA-N 458.496 0.999 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1 12080741 ITXRPNYJMHIKCP-HXUWFJFHSA-N 455.467 0.698 0 40 JCAB COc1cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC 12164405 NJMCSAZUHAXPLU-UHFFFAOYSA-N 479.559 0.774 0 40 JCAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1 35385070 QZKXHTWZJKKQAS-OCCSQVGLSA-N 450.560 0.115 0 40 JCAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3CCN(S(=O)(=O)C4CC4)CC3)cc21 49523709 WLBVHSJRVDMDMS-UHFFFAOYSA-N 498.627 0.658 0 40 JCAB Cc1c(C(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)nnn1-c1ccc(F)cc1 257204689 AVXFGMGQLISWTG-PXNSSMCTSA-N 481.550 0.779 0 40 JCAB CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OCCN(C)C1=O 643565946 SCSMPEXCLNADJE-SIKLNZKXSA-N 496.568 0.316 0 40 JCAB COc1cc2c(cc1OC)[C@H](C1C(=O)N(C)C(=O)N(C)C1=O)CC1(C2)C(=O)N(C)C(=O)N(C)C1=O 2129465 RANMKZOIRJYIGZ-CYBMUJFWSA-N 486.481 0.437 0 40 JCAB biogenic O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 8684544 XIFNSOKNOGGMRI-IBGZPJMESA-N 461.496 0.237 0 40 JCAB CN(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9255346 YLKLMNWGDINBJG-INIZCTEOSA-N 491.504 0.954 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1C 9600494 FCWGLYIXCMMSLJ-FQEVSTJZSA-N 461.540 0.826 0 40 JCAB C[C@@H](C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O 9873409 YRRRQRZRMGXMDJ-SFHVURJKSA-N 464.515 0.596 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 12976536 NAUWDVXHLCJHKD-UHFFFAOYSA-N 466.541 0.452 0 40 JCAB CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13719754 RLRGPLLSNRJAOC-AWEZNQCLSA-N 464.587 0.587 0 40 JCAB COc1ccc(OC[C@@H](O)Cn2c(NCCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 23115129 XRJUIYUQYGQUBN-INIZCTEOSA-N 488.545 0.006 0 40 JCAB Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2C[C@H](O)CO)n(C)c1=O 57396038 OPOFBGVNAGDAMO-FQEVSTJZSA-N 463.538 0.989 0 40 JCAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 96902131 XOMLKXDKPUBGDI-QZTJIDSGSA-N 493.538 0.364 0 40 JCAB Cc1nn(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c(C)c1Cl 2730961 IYFFUEZOLNOEIE-DOMZBBRYSA-N 498.978 0.208 0 40 JCAB CCN(C(=O)[C@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)[C@@H]1CCS(=O)(=O)C1 13106243 BVNAOCWFOSDXLQ-DZGCQCFKSA-N 476.573 0.526 0 40 JCAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccc(S(N)(=O)=O)cc2)cc1 13371719 HNVILRXINBMFNG-OALUTQOASA-N 488.609 0.114 0 40 JCAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccco1)N1CCOCC1 19818984 BXWMECPVHXZYQL-MRXNPFEDSA-N 499.567 0.707 0 40 JCAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nc2ccccn2c1=O 25055985 NITANKARTRSBBE-UHFFFAOYSA-N 475.527 0.943 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 83260825 JRUUVHXGXKCSTK-FDKIHUSFSA-N 451.428 0.534 0 40 JCAB CN1CCN(C(=O)CN2CCN([C@@H](C(=O)O)c3cn(CC(=O)O)c4cc(F)ccc34)CC2)CC1 95481223 VENZVVPEHZZKQD-JOCHJYFZSA-N 475.521 0.382 0 40 JCAB Cn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)CCn3cnc4ccccc43)C[C@@]2(C)O)n(C)c1=O 257311981 ULWLMBLEFUNJLS-UZUQRXQVSA-N 465.514 0.398 0 40 JCAB Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)c3cccnc3)C[C@@H]1CO2 1772594531 JKZMLMFZCLLBGE-MRXNPFEDSA-N 469.527 0.583 0 40 JCAB O=c1n(-c2ccc(S(=O)(=O)N3CCO[C@H](COc4ccccc4)C3)cc2)c(=O)n2n1CCC2 12376778 BFXZABIWJCJFBR-IBGZPJMESA-N 472.523 0.673 0 40 JCAB CC(C)OCCCNC(=O)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 13028826 JCZULPDIZDAERD-UHFFFAOYSA-N 470.548 0.590 0 40 JCAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)NCCN1C(=O)CSC1=O)C2=O 13127637 LCTPTKUYHXNZQL-YUNKPMOVSA-N 468.532 0.478 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1 3381889 BPPABRZVXYHBKQ-UHFFFAOYSA-N 485.518 0.667 0 40 JCAB CC1CCC2(CC1)NC(=O)N(NC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C2=O 10218869 MFDASUQFEVVEMJ-UHFFFAOYSA-N 465.532 0.199 0 40 JCAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1)N1CCOCC1 34802319 WBUIMUMJGONMEG-UHFFFAOYSA-N 452.558 0.613 0 40 JCAB O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1cccc(CN2CCS(=O)(=O)CC2)c1 58229548 NDRFLLHWHZGFIW-LEWJYISDSA-N 451.589 0.384 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2cc(Cl)c(O)c(OC)c2)c(=O)n1CC(=O)N1CCOCC1 97993561 BNFFVSJONAOGFU-JRXAHFEWSA-N 482.942 0.309 0 40 JCAB O=C(NCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 100785993 WGFFASBCXBZDDT-VRIJDZSUSA-N 450.539 0.941 0 40 JCAB COc1ccc(C2=CC(=O)O[C@H]2Cc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 238758957 IOVBNDMOPKKFCH-SVBUQHLSSA-N 474.462 0.131 0 40 JCAB biogenic,in-vitro CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CC(=O)N(C)CC1=O 643567369 DKZHBBAYVNYDJM-FQEVSTJZSA-N 484.528 0.982 0 40 JCAB COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)Cc3cccs3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1 3840122 IEZJVSONWCCBMW-RCLSDMTESA-N 473.551 0.049 0 40 JCAB biogenic,in-vitro O=c1[nH]c(O)c(C(c2cccc(OCc3ccccc3F)c2)c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1 9310224 PKVQVTWJYCBKNV-UHFFFAOYSA-N 468.397 0.749 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)cc3C3CC3)[C@H]2SC1 9431491 YCPWHETUDKVPEF-KBXCAEBGSA-N 470.454 1.000 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)n3cc(Br)cn3)[C@H]2SC1 9431562 RCTXJSDDXBBPBK-JHQDUNDWSA-N 473.305 0.508 0 40 JCAB COc1cccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1 9494254 HUSXGRGTGWRJQT-QSUVIHHLSA-N 453.444 0.730 0 40 JCAB O=C1NC(=O)[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)N1 12899278 OOQADLKTBHSDMA-CYBMUJFWSA-N 459.322 0.270 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)CC2)cc1 13038210 DFGLYSMJASQBPI-IBGZPJMESA-N 471.645 0.973 0 40 JCAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 20111015 DQDKCSHWYZVTLQ-CQSZACIVSA-N 462.594 0.839 0 40 JCAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1C 34886398 BFKZGAJBZCSWNH-GOSISDBHSA-N 457.618 0.530 0 40 JCAB C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O 70455561 FHSVEVZRJJWBAP-SKVFVKTMSA-N 494.537 0.854 0 40 JCAB biogenic,in-vitro COC(=O)CC[C@H](NC(=O)c1ccc(CC[C@H]2C(=O)Nc3nc(N)nc(O)c32)cc1)C(=O)OC 504214608 LUUJMAOFTOAHOI-KGLIPLIRSA-N 471.470 0.658 0 40 JCAB in-vitro NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 13591777 WNPFGAVXXPRJPL-JICMKPTNSA-N 477.315 0.224 0 40 JCAB O=C(CN1C(=O)[C@@H]2CCCN2C1=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 14254627 WATZTQONRVZWNQ-HNNXBMFYSA-N 458.899 0.739 0 40 JCAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15958056 OXPYVPHJYWNZLF-GHCZAOPSSA-N 462.462 0.802 0 40 JCAB biogenic CC[S@@](=O)c1ccccc1C(=O)OCC(=O)N(CCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32724350 QQDAAZWVYUEMRU-UMSFTDKQSA-N 494.570 0.739 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(NS(C)(=O)=O)s3)cc2)CC1 40150301 IASRUYFXHYMWJA-UHFFFAOYSA-N 488.573 0.015 0 40 JCAB C[C@@]1(O)CC2(CCN(C(=O)c3cccc(CN)c3)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21 585284045 FATRKWGRSYTPNK-OPAMFIHVSA-N 466.546 0.837 0 40 JCAB O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1csnn1)CC2 1548889398 GNCGODZSQNTIMR-SJORKVTESA-N 493.611 0.596 0 40 JCAB CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O 4534031 JTWOMNBEOCYFNV-JFILPPLUSA-N 461.500 0.094 0 40 JCAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n(C)c1=O 9125222 MIRMRKRAPTULQS-CYBMUJFWSA-N 471.967 0.436 0 40 JCAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(S(N)(=O)=O)c1 9491720 NMQXGPZIRPVAGC-UHFFFAOYSA-N 461.544 0.680 0 40 JCAB Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N(C)C 9585097 NQADICJVGWYOSY-UHFFFAOYSA-N 487.531 0.845 0 40 JCAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C2=O 21186044 LVNRJBUITCBVTP-MNVSYLFESA-N 457.549 0.312 0 40 JCAB CCn1ncc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c1C(=O)N(C)C 2733070 XRUCVVZTOVRHPZ-CQSZACIVSA-N 451.553 0.686 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)cc1 9412675 MXDMQWJTWQZRJM-NRFANRHFSA-N 458.496 0.223 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)c(C)c1 9577041 TXUWRWLTAHAYHZ-HXUWFJFHSA-N 494.614 0.594 0 40 JCAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C 12845041 KVZKHBMSFXUCLX-UHFFFAOYSA-N 486.572 0.557 0 40 JCAB O=C(NCCN1CCOCC1)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 15894188 WGFFASBCXBZDDT-OUMCCJGNSA-N 450.539 0.941 0 40 JCAB biogenic Cc1cc(NC(=O)CN2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)no1 23129950 NDEXRGUIFQIYKT-HNNXBMFYSA-N 455.471 0.848 0 40 JCAB CN1CCN(C(=O)CN2CCN([C@H](C(=O)O)c3cn(C)c4cc(C(=O)O)ccc34)CC2)CC1 36357061 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JCAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]21 15958801 PVHFXTHSKZOUDZ-PCQCASEHSA-N 481.896 0.548 0 40 JCAB biogenic COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20892195 RBRZFWBEFZWUJV-UHFFFAOYSA-N 491.522 0.628 0 40 JCAB CCOC(=O)/C=c1\s/c(=C\c2cc(Cl)c(O)c(OC)c2)c(=O)n1CC(=O)N1CCOCC1 23779237 BNFFVSJONAOGFU-NHLSHGKWSA-N 482.942 0.309 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)C[C@@H](C)O1 30665611 WGJIYZOGEAZANR-CALCHBBNSA-N 478.571 0.447 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)NCCc2ccccc2)cc1 36365242 JECGVJKRLQYXHI-FQEVSTJZSA-N 458.540 0.883 0 40 JCAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](CC(=O)Nc2ccc4c(c2)OCO4)C(=O)N3)CC1 36559027 OAYIYMMBWVTHQW-LBPRGKRZSA-N 454.443 0.265 0 40 JCAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)s1 224948357 XWVGDTCCVHHFMY-UHFFFAOYSA-N 488.617 0.932 0 40 JCAB O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9876857 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O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9600349 IJPZMKXEIDNPPW-FQEVSTJZSA-N 475.523 0.280 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 9631055 YLNQNHURXRKWPJ-UHFFFAOYSA-N 450.517 0.819 0 40 JCAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 12921633 AIBULINSDUVESJ-GOSISDBHSA-N 471.514 0.257 0 40 JCAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O 13108255 OIFHYFNCTCJHEX-GOSISDBHSA-N 483.525 0.740 0 40 JCAB CCN1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2CCOC)CC1 19973363 BZZSKMGSLXVLSO-HXUWFJFHSA-N 457.535 0.905 0 40 JCAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 22053920 UMWCZUCRFYVVAW-HZPDHXFCSA-N 488.501 0.531 0 40 JCAB COC(=O)C1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)CC1 95949554 HJLHDBYIFRBGRE-HXUWFJFHSA-N 451.501 0.269 0 40 JCAB C[C@@H](C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 103250080 MAGVRAPMNNBHDI-ZYSHUDEJSA-N 461.540 0.663 0 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CC(=O)NCc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575425029 XBMOXFLUWPAXHO-RTBURBONSA-N 454.526 0.382 0 40 JCAB C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](CC(N)=O)C(=O)O 8791676 VFQVKZJYLTZUFI-DOTOQJQBSA-N 490.557 0.905 0 40 JCAB biogenic O=C1NC(=O)C2(CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)cc3)CC2)N1 12560675 DGOZMODWWHTBFT-UHFFFAOYSA-N 484.494 0.471 0 40 JCAB C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(N(C)C)cc1 12597965 NWRSWTIUURMCDD-XJKSGUPXSA-N 450.517 0.788 0 40 JCAB O=c1c(-c2ccc3c(c2)OCCCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 12658502 IENZDLRFOZZESC-IBXSQZDTSA-N 472.446 0.800 0 40 JCAB CS(=O)(=O)N1CCN(C(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CC1 22520011 BVODQASNCLJNDK-UHFFFAOYSA-N 450.492 0.761 0 40 JCAB COC(=O)c1sccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 23436409 KUVUOLMPCJYCSC-UHFFFAOYSA-N 451.592 0.962 0 40 JCAB COC(=O)c1ccc(NC(=O)CN2CCC(n3nnc(C(=O)OC)c3C(=O)OC)CC2)cc1 40151473 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CN(N)N([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575420569 CEQWMIOAEBCIGF-UWVGGRQHSA-N 493.199 0.081 0 40 JCAB CC(=O)N1CCN(C(=O)[C@@H]2CCCN2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643551386 IMXJNBVZZALMOG-DXBBTUNJSA-N 457.612 0.379 0 40 JCAB O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)CCCn3cncn3)CC2)CN1 643565940 MHNWAGDJGGUGDT-VQTJNVASSA-N 471.558 0.530 0 40 JCAB COC(=O)CCCNC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)c1cnccn1 4201050 JPACZVGESRYEBR-LPHOPBHVSA-N 460.535 0.761 0 40 JCAB biogenic,in-vitro COCCN(C(=O)CN1C(=O)NC2(CCCCC2)C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13164786 DDEGJENTGKBRHI-UHFFFAOYSA-N 498.540 0.401 0 40 JCAB CCOC(=O)N[C@H](C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 16682963 OLIHUQOFLPBLOM-ILEXTDIDSA-N 463.436 0.178 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(C)cc(C)c2)CC1 19821006 JIDPSCOHPQJLHY-LJQANCHMSA-N 459.547 0.733 0 40 JCAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1 226068752 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3369547 NJOBREYRLQYUIF-RMKNXTFCSA-N 461.496 0.559 0 40 JCAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N[C@H]1CCS(=O)(=O)C1 4144739 BJMKIKCZKLDBKX-KRWDZBQOSA-N 478.548 0.898 0 40 JCAB Cc1nn([C@@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1Cl 9431510 FTBJSGFGEYXEHS-IYYOCNSZSA-N 498.978 0.460 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2)cc1OC 9577062 AXXGUBDZCJXCFV-HXUWFJFHSA-N 477.539 0.874 0 40 JCAB CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nnc1N1CCOCC1 12584088 AWLZAYOWPFEBTA-UHFFFAOYSA-N 451.553 0.759 0 40 JCAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@H]1CCS(=O)(=O)C1 12745874 VFFJEKJXYBAFHF-LFRPXUGBSA-N 489.558 0.244 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)CC2)cc1 13096822 CCCWLMUPKZWBPE-UHFFFAOYSA-N 477.587 0.283 0 40 JCAB COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccc(OC)cc3)N2C1 15707750 RFFZYTOCBUEFGV-SCTDSRPQSA-N 463.604 0.143 0 40 JCAB biogenic,in-vitro C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)C1=O 23251880 STPMVMIYRYVOQN-SANMLTNESA-N 498.628 0.981 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 108464856 NGQFSZKHINRSHG-HKUYNNGSSA-N 455.602 0.479 0 40 JCAB COc1cccc(NC(=O)N[C@@H]2[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1 5369534 MCALMTJVTGKXIO-FDKIHUSFSA-N 496.469 0.900 0 40 JCAB C[C@H](OC(=O)Cn1cc(I)c(=O)c(I)c1)C(N)=O 10400977 WLEMKGFSTYTSEP-YFKPBYRVSA-N 476.008 0.475 0 40 JCAB CS(=O)(=O)CC[C@H]1NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 12930490 MWAKHOQORYCZEL-MRXNPFEDSA-N 462.484 0.503 0 40 JCAB NC(=O)CCCCCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 32777619 GRXWFNDSNHFPJU-AWEZNQCLSA-N 466.585 0.838 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)NCc1ccco1 33528075 HEIULPJSRXOHGP-KHTMQZBTSA-N 470.503 0.778 0 40 JCAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 35388355 IKEVVGHTANIXEJ-UHFFFAOYSA-N 495.584 0.559 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1CC(=O)NCCOC 96792944 AATHTPBHNGSOHR-XHVZTWRLSA-N 469.357 0.607 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 242463530 DEDOMBLROGVYAH-HZVKZAKPSA-N 467.427 0.205 0 40 JCAB O=C1C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2ccc(O)cc2)N1 643567784 WBSDLCRRGCYMPX-SFTDATJTSA-N 494.548 0.643 0 40 JCAB CC(=O)N1CCN(C(=O)c2cnccn2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 2037971322 JULBMJJWOIPZRT-YPAWHYETSA-N 464.563 0.507 0 40 JCAB Cc1cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1CC(F)(F)F 9283584 SXQVSFMCILZJEV-UHFFFAOYSA-N 455.393 0.840 0 40 JCAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)C1=O 9365030 ZGNBUQLRZLHGTR-JOCHJYFZSA-N 487.538 0.521 0 40 JCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 12140280 RSXDJYYUNLQMJP-INIZCTEOSA-N 467.525 0.647 0 40 JCAB COc1cccc(N2CCC(O)(CN3CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C3)CC2)c1 585284607 UCBXEWBBVLDUDW-GOSISDBHSA-N 468.620 0.308 0 40 JCAB CC(C)NC(=O)N1CCN(C(=O)C2CCNCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 4277906 YETJVXONDYLDRQ-VQTJNVASSA-N 478.638 0.557 0 40 JCAB biogenic,in-vitro CSCC[C@@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 8995893 LRJPMJWJATWOEW-JTTJXQCZSA-N 490.582 0.935 0 40 JCAB Nc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)n[nH]1 9140467 XOOHYTQXNPCGNX-UHFFFAOYSA-N 467.577 0.739 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1C 9600488 WPSPQZLCGODHOA-FQEVSTJZSA-N 491.522 0.512 0 40 JCAB O=S(=O)(NCCNS(=O)(=O)c1cccc2nsnc12)c1cccc2nsnc12 12409557 PAQVRFSRLWYABK-UHFFFAOYSA-N 456.556 0.953 0 40 JCAB CN1CCC2(CC1)NC(=O)N(CN1CCCN(S(=O)(=O)c3ccc(F)cc3)CC1)C2=O 12677856 QYGQMZLXRAULIY-UHFFFAOYSA-N 453.540 0.496 0 40 JCAB CCOC(=O)c1ccccc1NC(=O)Cn1nc([C@H]2CCCN(S(C)(=O)=O)C2)n(C)c1=O 23141229 HLLBEPZAHXORSF-AWEZNQCLSA-N 465.532 0.536 0 40 JCAB CN(CC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1)S(C)(=O)=O 70635029 MERVTJHKVQUSBL-UHFFFAOYSA-N 473.558 0.505 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1 102924118 TVIBWNHTKAHLSF-SNHGZMDHSA-N 473.551 0.725 0 40 JCAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccn(C)n3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242202 RFQALSFXZMENIE-ACRUOGEOSA-N 467.574 0.711 0 40 JCAB CCc1ccc(NC(=O)Cn2ncnc2Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 1073544 NCZHGZFMOSPBNL-UHFFFAOYSA-N 454.516 0.915 0 40 JCAB biogenic NS(=O)(=O)c1ccc(CCNC(=O)CNS(=O)(=O)c2cccc(Br)c2)cc1 3416475 DXWHYBBKZUYJIO-UHFFFAOYSA-N 476.374 0.734 0 40 JCAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)N1CCOC1=O 9515569 RMFXHYQJUMQJIX-UHFFFAOYSA-N 454.486 0.828 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC 12080785 KNEQEGRPQGLBAU-HXUWFJFHSA-N 495.529 0.665 0 40 JCAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCc2c(C)nc(C)[nH]c2=O)c(=O)[nH]c1=O 16468580 SIHJXQHLXSEXPH-UHFFFAOYSA-N 468.514 0.631 0 40 JCAB COc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 38336437 YFZSQPRYLBGYKE-FZFRBNDOSA-N 492.433 0.067 0 40 JCAB biogenic,in-vitro Cn1c(N)c(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(=O)n(C)c1=O 2643490 MTRHMZARYLGIED-UHFFFAOYSA-N 460.450 0.954 0 40 JCAB C[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)OCc1ccccc1 5461509 APVJFYNVCWMAEC-KKSFZXQISA-N 457.483 0.638 0 40 JCAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC[C@H]2CCCO2)c1 6577185 BMQRRVKNOCOIJB-MRXNPFEDSA-N 456.528 0.930 0 40 JCAB aggregator Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCN(c2ncccn2)CC1 8945336 OXDZGRXFNPFBLW-SFHVURJKSA-N 461.592 0.430 0 40 JCAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N[C@@H]1CCS(=O)(=O)C1 9612471 DYGRHDCWNNBZPY-CYBMUJFWSA-N 478.976 0.975 0 40 JCAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 19294736 VIHOKVQEZQIBDA-LBPRGKRZSA-N 467.573 0.599 0 40 JCAB C[C@H](C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 32722504 MAGVRAPMNNBHDI-MNEFBYGVSA-N 461.540 0.663 0 40 JCAB CC(=O)N[C@@H]1[C@@H](OC(=O)c2cccc(O)c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 62725287 AXXCWWAHEDWVAB-WXRGLTTHSA-N 467.427 0.205 0 40 JCAB Cc1c([C@H]2C[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)N(C)S(=O)(=O)N2)cnn1C 208531624 ZCYYQWJZXXWFAZ-RTBURBONSA-N 450.540 0.796 0 40 JCAB C[C@H](OC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)O)C(=O)NC(=O)NC1CCCCC1 9112540 FDENMSUHTOICSJ-IGCXYCKISA-N 473.523 0.944 0 40 JCAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2cccs2)cc1 12140279 SHDSTAJSMAGNMW-MRXNPFEDSA-N 453.542 0.926 0 40 JCAB CCN(C(=O)CN1CCN(C(=O)C2CC2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12685450 MAJCGPKTVVWGSY-UHFFFAOYSA-N 454.531 0.074 0 40 JCAB COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 16039948 DWDIISAYNDWVDF-OQEHDIDLSA-N 481.454 0.543 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2CC)CC1 19961877 YQPYZCDMIGOEDM-LJQANCHMSA-N 459.547 0.679 0 40 JCAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1S(=O)(=O)N1CCOCC1 20487874 NXJWXLSKMIMBED-OAHLLOKOSA-N 490.604 0.173 0 40 JCAB O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 49523712 QEUOJKZSOIBHOS-UHFFFAOYSA-N 460.556 0.781 0 40 JCAB CS(=O)(=O)N1CCN(Cc2c(O)c(CN3CCN(c4ccccc4)CC3)coc2=O)CC1 79494918 BQAKBSVWGIQYNU-UHFFFAOYSA-N 462.572 0.745 0 40 JCAB CC(=O)N1CCN([C@H]2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC[C@@H]2O)CC1 257252599 JVJGKBBKLVHBSB-OALUTQOASA-N 463.579 0.147 0 40 JCAB CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)CC1 12029557 PBEGYMULLTXUIS-QGZVFWFLSA-N 458.558 0.998 0 40 JCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O 14254229 CGOHGMISDRKSND-MRXNPFEDSA-N 480.591 0.577 0 40 JCAB Cc1ccccc1-c1nnn(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 19313713 MCDAURGXSLFFLW-UHFFFAOYSA-N 456.528 0.986 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)CC1 19818630 RUCLGAHTAVAPMS-QGZVFWFLSA-N 465.938 0.770 0 40 JCAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20032578 FHHXOCXVAZLVGI-UHFFFAOYSA-N 469.541 0.050 0 40 JCAB Cn1c(N)c(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)c(=O)n(C)c1=O 23936315 XEPFDMMGCCQWDH-UHFFFAOYSA-N 495.565 0.380 0 40 JCAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 96232008 ZIPWOVGXBLNJOH-SFHVURJKSA-N 460.512 0.512 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1 224270226 SPYBBWKMDPYITF-UHFFFAOYSA-N 455.558 0.753 0 40 JCAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CNS(C)(=O)=O)CCO2)C1=O 643556827 ODWRQRYJCHHKSE-JOCHJYFZSA-N 467.588 0.787 0 40 JCAB CCCn1c(N)c(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(=O)n(C)c1=O 9493164 ZPWXLCVSEFLETM-UHFFFAOYSA-N 465.561 0.671 0 40 JCAB CCOC(=O)N1CCC(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)CC1 11905995 IQSKUXOIXBUQBA-UHFFFAOYSA-N 459.546 0.961 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 13027330 KPNXHYNRJPVJGY-UHFFFAOYSA-N 480.612 0.140 0 40 JCAB O=C(CNC1=NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 14120058 GEBPQLMMFJFGCD-XNTDXEJSSA-N 474.564 0.870 0 40 JCAB NC(=O)Cn1c(C2CC2)nn(CN2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1=S 32916203 VXWYFRCXAWIQME-UHFFFAOYSA-N 454.560 0.560 0 40 JCAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2)CC1 36442615 ZZTUCXDZGYMQDM-UHFFFAOYSA-N 498.652 0.831 0 40 JCAB COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(OC)cc3c2=O)cc1 48056998 YLYJXNTZVUEFJZ-UTCUMILBSA-N 460.435 0.656 0 40 JCAB in-man Cc1c(CN2CCN(C(=O)[C@@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 73196440 YOVVNQKCSKSHKT-OAHLLOKOSA-N 498.613 0.901 0 40 JCAB in-vitro O=C1N[C@@H](CC(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)C(=O)Nc2ccccc21 524733881 YWTYXFPHPNHCSZ-SFHVURJKSA-N 463.560 0.392 0 40 JCAB C[C@H]1CN(C(=O)[C@@H]2CCC(=O)N[C@@H](C)C(=O)N(C)CCOc3ccccc3C(=O)N2)C[C@@H](C)O1 643569202 MTYGZZBDCLVGIE-ZMMAXQRCSA-N 474.558 0.557 0 40 JCAB CCOC(=O)C1=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc(O)cc1 1746247 XAJVVINKSLDORG-XUDLPTGHSA-N 494.525 0.961 0 40 JCAB Cc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)cc1 8624574 XUCRRVVYJNWQMW-SGKWCMOWSA-N 453.539 0.953 0 40 JCAB biogenic,in-vitro COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)N1CCC[C@H](C)C1)c(=O)n2Cc1ccccc1 9442507 STMYAAORDJKWMN-SFHVURJKSA-N 497.552 0.856 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2OC)cc1 9576559 MNXRWSUVNJUFRU-HXUWFJFHSA-N 477.539 0.874 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)OCc2nc(N)nc(N(C)C)n2)cc1 11258736 MMJACGGHNKQHDN-UHFFFAOYSA-N 465.536 0.024 0 40 JCAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O 13121602 LGLGGVHEOVAEIS-JOCHJYFZSA-N 492.554 0.401 0 40 JCAB Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N[C@@H]1CCS(=O)(=O)C1 13690450 AEIVBABWUMNSCA-GFCCVEGCSA-N 450.560 0.163 0 40 JCAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 32966960 HATLQXVCTATBQP-INIZCTEOSA-N 459.532 0.404 0 40 JCAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)O2 260890773 RYOSWKVSDIIGET-HXUWFJFHSA-N 497.595 0.968 0 40 JCAB O=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21 1041003 YPBUIEBMFJARDH-UHFFFAOYSA-N 478.548 0.940 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 15514111 KADJZBRSXWEOJF-GOSISDBHSA-N 455.533 0.985 0 40 JCAB CS(=O)(=O)NCCc1ccc(C(=O)OCC(=O)NC[C@@H]2COc3ccccc3O2)s1 21762178 TUFUAXBZUQERBG-CYBMUJFWSA-N 454.526 0.953 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)cc3C)[C@@H]2SC1 22569768 QFTJTDPDNRZHCK-WFASDCNBSA-N 462.406 0.512 0 40 JCAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(COc2ccccc2C)n(C(C)C)c1=S 35590905 NHIATKZHLSGCHV-FAJAVTLNSA-N 466.560 0.999 0 40 JCAB CCOc1cc(CN2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OCCN1CCOCC1 585273747 ROPMJWGEBLTSLZ-NJDAHSKKSA-N 451.564 0.229 0 40 JCAB CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c(=O)n(C)c1=O 9983590 HMLNVQLSAYTXPN-LBPRGKRZSA-N 464.906 0.983 0 40 JCAB O=C(CN1CCN(C(=O)C2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1cccc(F)c1 12568947 GEQPQODZTAWORD-FQEVSTJZSA-N 466.579 0.808 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)C[C@H](C)O1 95349886 BUURWEONOHHXCZ-PMACEKPBSA-N 495.646 0.823 0 40 JCAB COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 238782121 GAMYVSCDDLXAQW-OCVXTVMPSA-N 462.407 0.059 0 40 JCAB CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC(=O)NC2CCCCC2)c1=O 9125482 STMSOPARBMNMKO-UHFFFAOYSA-N 477.484 0.993 0 40 JCAB COC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O 9293012 RSHZMFTULOBZOO-UHFFFAOYSA-N 457.487 0.540 0 40 JCAB NC(=O)c1nn(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)c2ccccc12 9467958 FFMIARFRZDMQMX-UHFFFAOYSA-N 479.478 0.725 0 40 JCAB CC(C)c1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nn1[C@H]1CCS(=O)(=O)C1 11997144 XYPIYVJQGMACBJ-HNNXBMFYSA-N 454.574 0.986 0 40 JCAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O 12882931 ALVGXQZDMVKDIV-HXOBKFHXSA-N 468.466 0.557 0 40 JCAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12919849 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12376779 BFXZABIWJCJFBR-LJQANCHMSA-N 472.523 0.673 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CN(C)S(=O)(=O)c2cccs2)CC1 12735876 XCBCJOYTHOKISX-UHFFFAOYSA-N 476.602 0.897 0 40 JCAB CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 20101173 CAUPJJZLOJCTOA-NRFANRHFSA-N 493.568 0.518 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)CC1 20676553 DFYIFQIMUMYQRD-KRWDZBQOSA-N 465.938 0.770 0 40 JCAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 22934023 ZWQIKOQSUCQSRG-UHFFFAOYSA-N 473.618 0.982 0 40 JCAB COCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 27914481 KBWALHURLHPBHD-UHFFFAOYSA-N 450.492 0.974 0 40 JCAB CS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccc4c(c3)OCO4)CC2)CC1 42382583 LDTOEMVQLLYRPR-ROUUACIJSA-N 463.556 0.861 0 40 JCAB O=S1(=O)C[C@@H](O)[C@@H](N(CCO)S(=O)(=O)c2cc(Br)ccc2Br)C1 575424052 RLYOAZJSVOYUOX-WDEREUQCSA-N 493.195 0.353 0 40 JCAB Cn1c(N)c(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(=O)n(C)c1=O 3333552 RBOVPRZXWJDSCJ-UHFFFAOYSA-N 451.512 0.691 0 40 JCAB COc1ccc(NC(=O)CN2C(=O)N[C@@H](CC(C)C)C2=O)cc1S(=O)(=O)N1CCOCC1 9119767 DNUGVQGFBKVBGU-HNNXBMFYSA-N 468.532 0.621 0 40 JCAB CNC(=O)c1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC 224232981 RAAWQMYGKKIMKD-UHFFFAOYSA-N 471.557 0.662 0 40 JCAB COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@H]1O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O 256098244 DUBPGEJGGVZKDD-PJKILVJMSA-N 488.445 0.924 0 40 JCAB Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccc(F)c3)[C@H]2SC1 9355864 KKJSIRIPNAPYDN-IAQYHMDHSA-N 450.477 0.494 0 40 JCAB O=C(NCc1ccncc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9519492 QCYBCBUQBKGRSG-IBGZPJMESA-N 476.511 0.023 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)cc1OC 9519499 WKGQEUAKEHHTQU-LJQANCHMSA-N 478.527 0.269 0 40 JCAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 12850640 FVJQNPPCJRHJHM-ZBFHGGJFSA-N 490.575 0.804 0 40 JCAB COC(=O)c1sc(S(=O)(=O)NC2CCN(S(C)(=O)=O)CC2)c(C(=O)OC)c1C 12903501 REBOARYEHAWJMU-UHFFFAOYSA-N 454.548 0.332 0 40 JCAB Nn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1SCC(=O)NC(=O)NC1CCCC1 13129876 PPACWLHXHVHRBL-UHFFFAOYSA-N 484.608 0.713 0 40 JCAB CCOc1ccc2[nH]c(=O)c(CN(CCO)C3(c4nnnn4CCOC)CCN(C)CC3)cc2c1 13510439 PVULIBBQTUBZHZ-UHFFFAOYSA-N 485.589 0.975 0 40 JCAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14170722 ZDQMNEQFKZCPED-FUHWJXTLSA-N 473.592 0.558 0 40 JCAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(S(N)(=O)=O)cc1 20031220 NSDAAKRDEFIIJR-UHFFFAOYSA-N 461.949 0.933 0 40 JCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O 23717751 POEKFFJZCUFZTE-OAHLLOKOSA-N 451.549 0.683 0 40 JCAB CCC[C@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O 23718810 OUBMBJMTTODXRP-MRXNPFEDSA-N 452.533 0.832 0 40 JCAB CC(=O)N[C@H]1[C@@H](OC(=O)c2ccccc2O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 32594471 KZLXZECIENXQCK-HMPZBHLVSA-N 467.427 0.205 0 40 JCAB CCOCCCNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9630746 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5461520 APVJFYNVCWMAEC-IERDGZPVSA-N 457.483 0.638 0 40 JCAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 15958794 GTJQOBIXJMBNRH-ODSAXCBOSA-N 462.462 0.648 0 40 JCAB biogenic CNC(=O)CN1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16916745 AOIDIVRPANUKGJ-LJQANCHMSA-N 478.553 0.822 0 40 JCAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccc(S(N)(=O)=O)cc2)cc1 19820960 PIWNUWDUFGFVFW-PMACEKPBSA-N 486.637 0.668 0 40 JCAB COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1 32102184 YFBOGKLWKPCXDG-RBUKOAKNSA-N 459.524 0.466 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2ccc(-n3ccnc3)cc2)c(=O)n1CC(=O)N1CCOCC1 96843677 QAOCSZKTQYSOON-PVAQLMIFSA-N 468.535 0.127 0 40 JCAB COc1c2c(c(S(=O)(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)c3c1OCO3)CCN(C)C2 524730619 PLYFZUDTJVQTLC-MRXNPFEDSA-N 467.544 0.424 0 40 JCAB biogenic O=S1(=O)CC[C@H](N(N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc3cccnc23)C1 575426167 NSTLRPBSECWHGH-CABCVRRESA-N 459.571 0.104 0 40 JCAB O=C(NC[C@]1(O)CN(Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O)c1cscn1 585271150 RTFFXFOTGYUNQS-OFNKIYASSA-N 474.583 0.872 0 40 JCAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3nc4nc(C)cc(C(F)F)n4n3)CC[C@@H]2O)CC1 2037883904 GDRMAUDTOTUFNS-HOCLYGCPSA-N 451.478 0.500 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O 2653209 PXSBKUSVQKGTGE-UHFFFAOYSA-N 498.945 0.534 0 40 JCAB CCOC(=O)N1CCC(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)CC1 12030404 INLIOWQVPUHODE-QGZVFWFLSA-N 458.558 0.998 0 40 JCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O 14240922 WASVFDJOQCHKIR-XKZIZAOGSA-N 494.618 0.823 0 40 JCAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 15203014 WTQUNNXHWCXMIC-UHFFFAOYSA-N 450.542 0.714 0 40 JCAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1 24774510 XTFGRIKOYPDYJP-UHFFFAOYSA-N 455.544 0.988 0 40 JCAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 224866521 UGDVHMJZHWLXRT-UHFFFAOYSA-N 475.574 0.954 0 40 JCAB CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cn(C(C)=O)c(=O)n1C(C)=O 247950335 QONCAQKKNWECFZ-RCCFBDPRSA-N 456.404 0.001 0 40 JCAB CCOc1cc(CN2CC[C@@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCOCC1 585271677 GPVABMAZTFWBJG-AREMUKBSSA-N 490.645 0.897 0 40 JCAB CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)[C@@H]1CCS(=O)(=O)C1 8825022 QJANTKLMLUGJQQ-CQSZACIVSA-N 492.547 0.039 0 40 JCAB COc1ccccc1C1=NO[C@@H](Cn2c(NCCOCCO)nc3c2c(=O)n(C)c(=O)n3C)C1 9327471 WETOSMYYEJINCN-CQSZACIVSA-N 472.502 0.056 0 40 JCAB Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc(=O)n(C)c1=O 9409585 LREYZWFNXWGRHE-LJQANCHMSA-N 456.524 0.290 0 40 JCAB O=C(Nc1ccc(-n2cncn2)nc1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 22989711 GGJFLNUCFMBEBS-UHFFFAOYSA-N 481.494 0.777 0 40 JCAB O=C(CCNS(=O)(=O)c1cccnc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 30672271 QQJQMNYYVQVKAC-UHFFFAOYSA-N 456.521 0.422 0 40 JCAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 224440643 BVTAAMSHZWODGP-UHFFFAOYSA-N 497.595 0.669 0 40 JCAB CN1CCN2C(=O)c3ccc(-c4cnn(C)c4)cc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3 253406472 UMPVCGYYCSMWBC-XHRGMSINSA-N 483.569 0.651 0 40 JCAB Cc1nc2ccccc2n1CC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c(N)ncnc32)C1 257201556 AICPEEHJYQYQBO-WTBBCNCBSA-N 450.503 0.652 0 40 JCAB COCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2-n2cnnn2)sc(C(N)=O)c1C 13108646 QARFMTITENLDKU-UHFFFAOYSA-N 488.482 0.730 0 40 JCAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14086108 GHZUZVXWUYHYPY-UHFFFAOYSA-N 490.563 0.615 0 40 JCAB CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cc(C)ccc1OC 20031103 DWHDRWAGQQZTDG-UHFFFAOYSA-N 455.558 0.978 0 40 JCAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCN(S(C)(=O)=O)CC3)cc1O2 20727031 YEEFNDJXMLPERG-UHFFFAOYSA-N 479.555 0.516 0 40 JCAB CN1CCC2(CC1)C[C@H](NC(=O)Cn1c(=O)c3c(ncn3C)n(C)c1=O)c1ccccc1O2 32676317 REJHJOLMBYHMJO-INIZCTEOSA-N 452.515 0.538 0 40 JCAB Cc1nc2cc(C(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)ccc2n1C 257212671 CELBCGYVKNUOCJ-UZUQRXQVSA-N 465.514 0.467 0 40 JCAB O=C(COC(=O)c1ccccc1NCCO)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9157640 DVJIXOMMIQPKAM-UHFFFAOYSA-N 463.512 0.907 0 40 JCAB CCN(C(=O)COC(=O)c1nc2nc(C)cc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9467919 JUHDQXPHUXRGQK-UHFFFAOYSA-N 492.496 0.432 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccs2)cc1OC 9577156 RFYYSBYTYRHHPL-GOSISDBHSA-N 483.568 0.935 0 40 JCAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1S(N)(=O)=O 13134386 YLRLFDCEGCLLLM-UHFFFAOYSA-N 469.541 0.924 0 40 JCAB CCS(=O)(=O)NCCNC(=O)Nc1ccc(C)c(NC(=O)NCCNS(=O)(=O)CC)c1 32916629 ZOTXOHIKHQFXIO-UHFFFAOYSA-N 478.597 0.117 0 40 JCAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 36354232 ZRFFVIIDRDDMJC-BTYIYWSLSA-N 492.554 0.902 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1 224264472 VIENZVNYQSQPQE-UHFFFAOYSA-N 462.571 0.698 0 40 JCAB CNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1 257342848 ZQJCNLRGNRXKFQ-XMMPIXPASA-N 470.574 0.877 0 40 JCAB COCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@](O)(COc2cccc(F)c2)C1 585281994 DYDRYJGGDCDLHL-NRFANRHFSA-N 473.567 0.150 0 40 JCAB CC(C)[C@@H]1C=CC(=O)NCCCC[C@H](NC(=O)[C@H](NC(=O)N[C@@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 1775963723 AIMDTYKFJMYVNG-RAUXBKROSA-N 495.621 0.901 0 40 JCAB biogenic,in-vitro O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1F 2624124 DNNHBYKBYUSNQE-GUYCJALGSA-N 480.470 0.903 0 40 JCAB CCOC(=O)C1=C(Cn2cnc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@H]1c1ccc(OC)cc1 12548024 FGAAQMGTOIWPCP-INIZCTEOSA-N 468.470 0.314 0 40 JCAB O=C(Cn1nnn(-c2cccs2)c1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12855576 FGLSDZCXPFVJRS-MRXNPFEDSA-N 456.484 0.001 0 40 JCAB COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 14242703 VPCSXKPILJKQNB-UHFFFAOYSA-N 464.544 0.825 0 40 JCAB COCCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)sc(C(N)=O)c1C 24507919 FIDHOYMFKARNPV-HXUWFJFHSA-N 478.483 0.957 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NC(C)C)CC1 27915026 ZLUADKREGBJUBI-UHFFFAOYSA-N 454.505 0.582 0 40 JCAB CCn1c(N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)nc2c(C)nn(C)c2c1=O 28556834 ORYAFCFFMPYGCN-UHFFFAOYSA-N 476.559 0.986 0 40 JCAB COCCOC(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OCCOC)C(=O)C[C@@]1(C)O 33821634 CWUBYUVPEPMVTM-PSHVLCQKSA-N 452.456 0.834 0 40 JCAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)NCCCN3CCOCC3)[C@@H]4C2=O)cc1 101342716 MJJUIBIAKDGWHS-WHLIWEHUSA-N 454.527 0.770 0 40 JCAB C[C@]1(O)C[C@@H](O)CN(C(=O)c2cccc(OCC(=O)O)c2)C[C@@H]1n1cnc2c(N)ncnc21 257260211 LBUQTBCRSXIGBS-CGSMKXTHSA-N 456.459 0.071 0 40 JCAB CC(=O)NCc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)cc1 499118539 QXGVLNJRVMWPPG-LJQANCHMSA-N 473.617 0.223 0 40 JCAB O=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 641860573 RHXUDTUGXORGQW-UHFFFAOYSA-N 488.549 0.798 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 9416777 YBJXKIPLQCJBGF-UHFFFAOYSA-N 498.583 0.459 0 40 JCAB CCc1cccc(OC[C@H](O)Cn2c(N3CCN(CC)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10272092 DEGJGBAMDCQLDR-QGZVFWFLSA-N 456.547 0.568 0 40 JCAB CN(C(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12914541 XJKCAEFVOZCXFN-MRXNPFEDSA-N 495.492 0.315 0 40 JCAB NS(=O)(=O)c1cccc(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 13058654 JYGWOZHRYRONSY-IBGZPJMESA-N 460.512 0.257 0 40 JCAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14242584 FMYZWXZXKWIBPM-INIZCTEOSA-N 475.658 0.797 0 40 JCAB O=C(NCCCN1CCN(c2ncccn2)CC1)C1CCN(S(=O)(=O)c2cccnc2)CC1 23190333 HKQUQZJCRHHXAM-UHFFFAOYSA-N 473.603 0.601 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 56908072 IGXWFNHLQRBHLK-INIZCTEOSA-N 457.578 0.975 0 40 JCAB C[C@]1(O)C[C@]23CC[C@H]4[C@@](C)(CO)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)C[C@]4(C)[C@H]2CC[C@@H]1C3 102227520 QCOICVPTIKZOPU-YYLWQOGNSA-N 484.630 0.938 0 40 JCAB CC(C)NC(=O)N1CC[C@@]2(CCn3cc(C(=O)NCCCN4CCN(C)CC4)c(=O)nc32)C1 306130857 JRHJVOMTHYLHCP-QHCPKHFHSA-N 459.595 0.076 0 40 JCAB NC(=O)C1CCN(C(=O)[C@H]2CN(Cc3ccnc(N4CCOCC4)c3)CC23CCOCC3)CC1 585101991 RDRWWQGOFWORRN-OAQYLSRUSA-N 471.602 0.871 0 40 JCAB CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 10793980 PSBIKHHTPVTATA-CYBMUJFWSA-N 494.975 0.163 0 40 JCAB CCOC(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1 13057421 FYSUPBZABIKNBH-UHFFFAOYSA-N 496.586 0.455 0 40 JCAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(F)cc1 13636541 CMPKADIDOOOLQM-SFHVURJKSA-N 471.489 0.532 0 40 JCAB CCCCN(C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23112679 PIBFOMNARFJBSO-UHFFFAOYSA-N 471.518 0.167 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCOCCOCCOCCOCCOCC2)cc1 39988407 UEQQRUUVHHYIQS-HXUWFJFHSA-N 488.603 0.587 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 224241320 MZBZCMAUEABDBQ-IBGZPJMESA-N 483.568 0.659 0 40 JCAB CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)C(=O)Nc2ccc(C(=O)NCC(=O)OC)cc2)c1 524076638 GNHGAGLGMVWANG-CYBMUJFWSA-N 476.511 0.313 0 40 JCAB CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1 12653125 HNYZBQDUPNGJNJ-HXUWFJFHSA-N 479.541 0.157 0 40 JCAB CN1CCN(S(=O)(=O)c2ccc(N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)nc2)CC1 12972736 DEEGMDJJEHEZKL-UHFFFAOYSA-N 489.627 0.409 0 40 JCAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC 20031344 RNCFXYVJSMVWDY-LBPRGKRZSA-N 457.530 0.334 0 40 JCAB CCCCNC(=O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1 22931821 CJWKXHXNFGKCSS-UHFFFAOYSA-N 483.610 0.193 0 40 JCAB O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3O)CC2)cc1)N1CCOCC1 25329430 FNAQITQLNSNPNB-IBGZPJMESA-N 477.583 0.975 0 40 JCAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1 25593771 ICYXOGJRIUGCMM-UHFFFAOYSA-N 486.598 0.768 0 40 JCAB COc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 26103496 CTBIMBHWZKICHD-UHFFFAOYSA-N 497.595 0.733 0 40 JCAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCCSc1ncn[nH]1 222831100 NYPHNQMYJSFECH-UHFFFAOYSA-N 461.953 0.766 0 40 JCAB Cn1cccc1C(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cccc(F)c4)[C@@H]3C(=O)N2C1 1772595135 XMGYDBXLGXDWHW-DKKFBQAASA-N 453.474 0.277 0 40 JCAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1 9088855 KWHKBWHKUTTZSA-UHFFFAOYSA-N 482.574 0.333 0 40 JCAB CCn1c(CN2CCC(NS(C)(=O)=O)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 11104823 NSWVNIMIEMLRPX-UHFFFAOYSA-N 485.632 0.591 0 40 JCAB COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N1CCN(Cc2cc(OC)c(OC)cc2C)CC1 21842380 OHCFVJGASIDNCT-GOSISDBHSA-N 462.547 0.020 0 40 JCAB CCOC(=O)COc1c(I)cc([C@H]([C@H]2C(=O)NC(=S)N(C)C2=O)[C@@H]2C(=O)NC(=S)N(C)C2=O)cc1OC 239433586 YBOIBLWAAFZMEK-QDMKHBRRSA-N 662.484 0.304 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nnc2ccccc2c1=O 9493120 UOLWPHYJNJQMCJ-UHFFFAOYSA-N 459.484 0.460 0 40 JCAB COc1cccc(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c1 12406243 HUSXGRGTGWRJQT-TXVWBRJLSA-N 453.444 0.730 0 40 JCAB CN(C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)[C@H]1CCS(=O)(=O)C1 12530235 RDBPEGKGQOXBSK-AWEZNQCLSA-N 477.516 0.866 0 40 JCAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 13164894 AFTBJGHRBVAVQI-HSZRJFAPSA-N 477.481 0.859 0 40 JCAB Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCN1CCOCC1 13777806 LYYGUCVLEFIPLD-UHFFFAOYSA-N 453.547 0.561 0 40 JCAB Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C)O[C@H](C)C2)C(=O)N2CCN(C)CC2)cc1 22996789 WOKJPQNXRVYGHD-QZTJIDSGSA-N 452.577 0.989 0 40 JCAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)n2CCC 23022549 RYFFEJBIXTYNDN-CQSZACIVSA-N 469.564 0.811 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC[C@@H]1COc2ccccc2O1 35399854 CYGRLZAGZIKVST-QGZVFWFLSA-N 489.550 0.720 0 40 JCAB CCS(=O)(=O)CCS[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 101115423 AGYBQBUPPJQKDM-FPSMNIFISA-N 484.545 0.237 0 40 JCAB CN(C)c1cc(N2CC[C@@](O)(CNCc3ccc(OCCN4CCOCC4)cc3)C2)ncn1 585273825 SBVJSVQFMRKXGB-XMMPIXPASA-N 456.591 0.985 0 40 JCAB CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCOCC2)NC(=O)c2ccccc2OCCNC1=O 643562110 DABQZHUYPRAOCF-MSOLQXFVSA-N 460.531 0.073 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 9463469 PSYQOMVYAJLBBI-UHFFFAOYSA-N 464.544 0.783 0 40 JCAB C[C@@H](NCC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)c1ccc(S(N)(=O)=O)cc1 49605871 QAADKXGNLBXYGO-GDBMZVCRSA-N 455.558 0.794 0 40 JCAB COC[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N(C)CC(=O)N(C)CCOc2ccccc2C(=O)N1 643569269 REYSOFFTPXNJEJ-HKUYNNGSSA-N 474.558 0.512 0 40 JCAB CN(C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)[C@H]1CCS(=O)(=O)C1 8882705 GBMAMPIIEYMEIP-ZDUSSCGKSA-N 489.597 0.586 0 40 JCAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 9600485 XCOUFDBVRQZPBZ-HXUWFJFHSA-N 477.539 0.792 0 40 JCAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 16024952 PLSZGUKEHOQKNU-WGXFTBGVSA-N 492.532 0.932 0 40 JCAB CN(C[C@H]1COc2ccccc2O1)C(=O)COC(=O)CNC1=NS(=O)(=O)c2ccccc21 18483393 YPXKQHYYQCRBGJ-AWEZNQCLSA-N 459.480 0.567 0 40 JCAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23873212 VXYUPGPBUYAGJI-UHFFFAOYSA-N 486.579 0.529 0 40 JCAB COc1cc(CCNC(C)=O)c(NC(=O)c2c(Br)c(=O)n(C)c(=O)n2C)cc1OC 40545241 NAQNLCZPQZGAPE-UHFFFAOYSA-N 483.319 0.795 0 40 JCAB COCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@](O)(COc2cccc(F)c2)C1 585281995 DYDRYJGGDCDLHL-OAQYLSRUSA-N 473.567 0.150 0 40 JCAB CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OCCN(C)C1=O 643565749 MKAFJFXUYBPGPT-VQTJNVASSA-N 489.617 0.625 0 40 JCAB CC(C)CN(C(=O)COC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1 3433006 NOPYPIIYEYJCGY-UZUQRXQVSA-N 491.566 0.595 0 40 JCAB C[C@H](O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12888810 HVOXVMJQPASPIQ-RQUSPXKASA-N 450.451 0.905 0 40 JCAB biogenic Cc1cccc(NC(=O)CN2CCN(C(=O)NC3CCN(S(C)(=O)=O)CC3)CC2)c1C 12985219 MTVQBGSRQMFPTH-UHFFFAOYSA-N 451.593 0.993 0 40 JCAB CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1cn(C(C)=O)c(=O)n1C(C)=O 16322091 QONCAQKKNWECFZ-BZSNNMDCSA-N 456.404 0.001 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN1S(C)(=O)=O 25320252 GFEIZYZNKIZDAF-INIZCTEOSA-N 461.562 0.469 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2ccc(Br)cc2F)c(=O)n1CC(=O)N1CCOCC1 33474681 TZAIRXWGBDRSJB-XKUDZPGJSA-N 499.358 0.843 0 40 JCAB Cn1cc(C(=O)N[C@@H]2CO[C@H](Cn3c(=O)nc(O)c4ccccc43)[C@@H](O)[C@H]2O)c2ccccc21 1615119312 PAAQXIITIOFNCU-RZXSNQJFSA-N 464.478 0.513 0 40 JCAB CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1 1357802 UNFCORFTQSTJRC-INIZCTEOSA-N 479.646 0.763 0 40 JCAB CC(C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8788798 URUIEQUZIRSXKL-YGJVYZRNSA-N 469.498 0.673 0 40 JCAB biogenic CCOC(=O)N1CCC(NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1 12030408 INLIOWQVPUHODE-KRWDZBQOSA-N 458.558 0.998 0 40 JCAB CCN1CCN(CCNC(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1 20616769 NKWFWOQPTFNIDL-UHFFFAOYSA-N 473.574 0.791 0 40 JCAB COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CNCCN1S(=O)(=O)c1ccccc1 25425930 QGPZLAHODICFOR-PMACEKPBSA-N 461.540 0.558 0 40 JCAB biogenic,in-vitro Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCN(C)CC3)CC2)cc1 101463990 JJSSHFVEZQZBOW-KDURUIRLSA-N 450.605 0.970 0 40 JCAB COCCN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 102051980 UTTCEDPYDAMUIK-GASCZTMLSA-N 461.519 0.096 0 40 JCAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 223106159 HOKPHRUMDVKBKO-UHFFFAOYSA-N 461.547 0.708 0 40 JCAB CC[C@H](C)N(C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2)[C@H]1CCS(=O)(=O)C1 9612618 YWVGORFAXHOFLT-ZFWWWQNUSA-N 454.501 0.503 0 40 JCAB Cn1c(=O)c(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(N)n(Cc2ccccc2)c1=O 9633481 SOEYEIAVSUJNGB-UHFFFAOYSA-N 475.461 0.314 0 40 JCAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(OCC)cc1 15018693 BJNKFMXQEYGDTG-MJSCBBHESA-N 498.517 0.279 0 40 JCAB COC[C@@H]1O[C@H](O[C@@H]2OC(=O)C([C@H](O)c3ccccc3)=C2c2ccccc2)[C@H](NC(C)=O)[C@H](O)[C@@H]1O 105426480 UCFGUMMLHWLLKJ-DSPSFISWSA-N 499.516 0.671 0 40 JCAB biogenic,in-vitro COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCCO)cc1 222936583 KURRWGZLNWPOBQ-SFHVURJKSA-N 477.583 0.983 0 40 JCAB CN(C)CCN1CCN(C(=O)c2nc([C@@H]3CCCN(S(C)(=O)=O)C3)n3ccccc23)CC1 306140994 VINAWMLZOBXXJE-GOSISDBHSA-N 462.620 0.793 0 40 JCAB COC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9494260 ZEFPWGPRJNASSL-QXQWVWGKSA-N 482.438 0.935 0 40 JCAB Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1[C@@H]1CCS(=O)(=O)C1 9908516 VGWRXPSKIGQCJT-GFCCVEGCSA-N 467.935 0.748 0 40 JCAB Cc1cc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)no1 11642787 ZFOLFRGKISLGMU-LLVKDONJSA-N 456.502 0.873 0 40 JCAB Cn1c(=O)n([C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)O)c(=O)c2ccccc21 15959599 LFXPOAJLVWPEAS-FUHWJXTLSA-N 452.467 0.319 0 40 JCAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 56908070 IGXWFNHLQRBHLK-MRXNPFEDSA-N 457.578 0.975 0 40 JCAB O=C(CN1CCN(C(=O)CN2C(=O)c3ccccc3CS2(=O)=O)CC1)Nc1ccc(F)cc1 62588290 WKVXYIMWPFJJAT-UHFFFAOYSA-N 474.514 0.894 0 40 JCAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)s2)CC1 70634923 RZJNPRIUFUQDMW-UHFFFAOYSA-N 498.612 0.978 0 40 JCAB O=C1C[C@H](NCCN[C@@H]2CC(=O)N(CCc3ccccc3)C2=O)C(=O)N1CCc1ccccc1 100135154 SUJVIPXVCNIXNO-SZPZYZBQSA-N 462.550 0.906 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 8705458 HSDJHAKMXPDSPL-UHFFFAOYSA-N 480.543 0.751 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2OC)cc1C 9600495 ADWJBCHSNDVFIV-HXUWFJFHSA-N 477.539 0.792 0 40 JCAB COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 10385950 OYEBGINDPDYUNP-CQSZACIVSA-N 451.911 0.975 0 40 JCAB C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12855407 OEKZFYYPKXHLIN-CYBMUJFWSA-N 491.588 0.891 0 40 JCAB CCc1ccccc1NC(=O)CN1CCN(C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1 12983815 NWAWIBDWITVROY-UHFFFAOYSA-N 451.593 0.939 0 40 JCAB CCOC(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 13031346 AXQGZJSOIKUCBJ-UHFFFAOYSA-N 458.968 0.947 0 40 JCAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1 13371745 FJEWLCXPKHDDRI-ROUUACIJSA-N 452.558 0.247 0 40 JCAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(Cc3cc(=O)n4ccccc4n3)CC1)C2=O 22989888 LGWYLRMETKNDHM-BXKMTCNYSA-N 466.542 0.839 0 40 JCAB COC(=O)c1cn(-c2ccccc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)nn1 23172535 NPUSQPCSUYKGCO-LBPRGKRZSA-N 460.472 0.158 0 40 JCAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(S(=O)(=O)c3ccccc3)CC1)n2C 23866140 ZDMVUZSMPJLEKB-UHFFFAOYSA-N 460.560 0.730 0 40 JCAB COC(=O)[C@]1(NC(=O)Nc2ccccc2)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 35193847 ASOOQLOXFFNXRN-WOCWXWTJSA-N 452.416 0.503 0 40 JCAB CC[C@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OC 245333866 BKAVCXUIEPGPSX-YZVOILCLSA-N 464.519 0.238 0 40 JCAB O=S1(=O)NC[C@H](O)CNC[C@]2(COc3cc(-c4ccccc4F)ccc31)C[C@H](O)[C@H](O)C2 253407449 WKVQVBCGMFXJGG-HCBXPFHNSA-N 466.531 0.616 0 40 JCAB CN(N)N([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575420570 CEQWMIOAEBCIGF-VHSXEESVSA-N 493.199 0.081 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 4277874 ZJZYLCOMYCEBCO-PMACEKPBSA-N 464.588 0.849 0 40 JCAB biogenic,in-vitro CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C=O)cc1 6073726 FVQYHIYFHAVCLA-WHZJULEDSA-N 451.428 0.534 0 40 JCAB CC1=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 12654785 ASJLTPNECUQCIZ-GQWAEJPESA-N 461.496 0.337 0 40 JCAB biogenic Cc1cccc(NC(=O)CN2CCN([C@@H](C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)c1C 20808132 LXGBDLMMIGGRCU-INIZCTEOSA-N 456.547 0.111 0 40 JCAB Cn1c(N)c(N2CCCCC2)c(=O)n(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=O 24528257 DLEURCBTLRBGCE-UHFFFAOYSA-N 480.566 0.223 0 40 JCAB CN1CC2(CCN(C(=O)c3ccnn3C)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574545 ZQUGPKPSVZRZBV-VQTJNVASSA-N 456.543 0.848 0 40 JCAB CCOC(=O)N1CCC(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)CC1 11906136 LETCDDKCQGNNSL-UHFFFAOYSA-N 475.545 0.661 0 40 JCAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 16401812 CDZOFFVXEZVSGD-NRFANRHFSA-N 460.512 0.721 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(CC)cc2)CC1 20676806 QXINDABWZXXXHD-IBGZPJMESA-N 459.547 0.679 0 40 JCAB COc1ccc(CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1 245225828 RMKSJIQTGXYMDC-QMCAAQAGSA-N 467.471 0.868 0 40 JCAB C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCCCN)cc3)CC2)C[C@@H]1NS(C)(=O)=O 257247648 IZXVUUVFYUBOGH-ICSRJNTNSA-N 455.577 0.478 0 40 JCAB Cc1nn(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCOCC1 8920419 NISPCXFTOGZSBC-IBGZPJMESA-N 496.611 0.741 0 40 JCAB O=C(CCCN1C(=O)CNC1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9883643 OVLPFISLRJDMEB-UHFFFAOYSA-N 458.906 0.867 0 40 JCAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C 10243612 ITGZZACKPCVHMR-HNNXBMFYSA-N 481.600 0.735 0 40 JCAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)c1cn(C(C)=O)c(=O)n1C(C)=O 16322086 QONCAQKKNWECFZ-FGTMMUONSA-N 456.404 0.001 0 40 JCAB O=C(C[C@H]1Oc2ccccc2NC1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 24091375 LUIBFDRTZKZUKK-LJQANCHMSA-N 473.507 0.853 0 40 JCAB O=C(CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)N1CCCC1 35326124 FDYIBGQOBQZQJD-KRWDZBQOSA-N 454.618 0.915 0 40 JCAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 57642750 YCBOTGRIYCJOSY-MRXNPFEDSA-N 470.486 0.988 0 40 JCAB COc1cc([C@@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O 95604983 TXSJJCSJHIDTDE-NOHFBDLWSA-N 492.521 0.483 0 40 JCAB biogenic,in-vitro CCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@H](C)CC 255978517 IFVJHDKHIMFSMD-ZOTMLPGNSA-N 469.627 0.591 0 40 JCAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)cc1OC 408598053 ZDUJBZDKOVGVTN-KRWDZBQOSA-N 455.577 0.943 0 40 JCAB CCn1ncc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c1C(=O)N(C)C 2733069 XRUCVVZTOVRHPZ-AWEZNQCLSA-N 451.553 0.686 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)/C=C/c2ccco2)c(N)n(Cc2ccccc2)c1=O 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Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n(C)c1=O 9165221 AXMUCQNFBMBEIK-UHFFFAOYSA-N 494.961 0.900 0 40 JCAB CCOc1ccc(CCNC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OCC 12525123 OIMMETCBUKVQIR-UHFFFAOYSA-N 487.513 0.133 0 40 JCAB CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)N[C@H]1C 13096568 FTMLOAWMGNKOJT-LBPRGKRZSA-N 482.515 0.375 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 13128286 PURPMOZEYKSGDG-UHFFFAOYSA-N 471.561 0.218 0 40 JCAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 13164893 AFTBJGHRBVAVQI-QHCPKHFHSA-N 477.481 0.859 0 40 JCAB COc1ccc(CN(C)C(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)cc1 18998648 ADHKTLNHIHBLJP-UHFFFAOYSA-N 450.293 0.863 0 40 JCAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 22887559 OOAQVJLXSLXRHU-ZDUSSCGKSA-N 486.597 0.869 0 40 JCAB Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3ccc(S(C)(=O)=O)cc3)[C@@H]2O)cc1 77264793 VKEGBOMQPFOGNA-AQNXPRMDSA-N 454.570 0.595 0 40 JCAB 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COCCNC(=O)[C@@H]1CC[C@H](C)N(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)C1 48299239 LIRSOOUQVPETKO-DZGCQCFKSA-N 456.517 0.812 0 40 JCAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CNS(C)(=O)=O)CC[C@@H]2Oc2ccc(F)cc2)CC1 257240194 HSMSNGXBQVSOBK-LPHOPBHVSA-N 470.567 0.135 0 40 JCAB Cn1ccc(=NC(=O)CN(CC(=O)N=c2ccn(C)[nH]2)C[C@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)[nH]1 643587886 PBQOYNNBUMDEIJ-RQBNJVACSA-N 495.584 0.485 0 40 JCAB COC(=O)[C@@H](NC(=O)[C@@H](C)N1C(=O)CC[C@H](NS(=O)(=O)c2ccc(C)cc2)C1=O)C(C)C 5028459 ULOSCYXJZXDYFA-HFTRVMKXSA-N 467.544 0.493 0 40 JCAB O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9519531 RPHPKLUSTPRDDH-QGZVFWFLSA-N 452.920 0.905 0 40 JCAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccco1)N(C)C 11997917 JVAXVHHJKOTTDX-CQSZACIVSA-N 457.530 0.936 0 40 JCAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O 14507215 PMEMIFIWJFWDRN-OAHLLOKOSA-N 491.504 0.983 0 40 JCAB CCOC(=O)[C@@]1(C)C=C(Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1c1ccc(S(N)(=O)=O)cc1 15188190 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JCAB CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@H]14 100762794 YOTUXHIWBVZAJQ-FJYZNWNSSA-N 467.603 0.271 0 40 JCAB in-vitro CCOC(=O)C1=c2s/c(=C/c3ccc(O)cc3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccc(O)cc1 4461430 XAJVVINKSLDORG-WQJNHMDYSA-N 494.525 0.961 0 40 JCAB CCOc1ccc2nc(C)cc(SC[C@@H](NC(=O)CC[C@H](O)C(=O)O)C(=O)NCC(=O)O)c2c1 9344578 XEYYOLYMCVAVFM-SJORKVTESA-N 493.538 0.945 0 40 JCAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9721248 JYQGNQICHSMCIN-INIZCTEOSA-N 457.574 0.237 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccco1 16043655 GRMZAPVRVXAKIP-UHFFFAOYSA-N 481.483 0.221 0 40 JCAB S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1 20503912 OOFOYGCXEWAMRS-RJGXRXQPSA-N 487.718 0.710 0 40 JCAB biogenic,in-vitro COc1cc2c(cc1-c1coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c1=O)OCO2 31157953 GIWDXQUHEWOAQO-DODNOZFWSA-N 474.418 0.376 0 40 JCAB biogenic,in-vitro CCOC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 57010917 BDCIGFRACPKQDW-UHFFFAOYSA-N 458.494 0.458 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1c(=O)oc2ccccc21 104195533 HWORAXWTMSRVHM-LTFPLMDUSA-N 464.427 0.423 0 40 JCAB CN(C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)[C@@H]1CCS(=O)(=O)C1 8723568 CHGRLRYBTXGINU-CQSZACIVSA-N 471.557 0.415 0 40 JCAB CCCCN(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O 8825112 MEVWSHBLVWXQAM-UHFFFAOYSA-N 484.513 0.684 0 40 JCAB COC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 9166601 PIFACHFDUZOVPG-WXOXAHCZSA-N 481.454 0.508 0 40 JCAB CCOC(=O)c1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 9592251 GCHAUVQUEGWZJI-OZOVBHBASA-N 495.481 0.898 0 40 JCAB COc1ccc(NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 9910455 CWXCQZWCPKUEIW-OAHLLOKOSA-N 498.587 0.612 0 40 JCAB COc1cc2c(=O)n(-c3ccccc3)c(=O)n(CC(=O)N3CCC(C(N)=O)CC3)c2cc1OC 14607137 KPRSAQIUKDENSG-UHFFFAOYSA-N 466.494 0.894 0 40 JCAB CCn1c(=O)c(C(=O)COC(=O)c2ccc(N3CCOCC3)nc2)c(N)n(Cc2ccccc2)c1=O 24528423 QYBBRTBQSHKHDX-UHFFFAOYSA-N 493.520 0.932 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1 35400072 YSYWMSPNVCLUCN-UHFFFAOYSA-N 479.515 0.717 0 40 JCAB COc1ccc(-n2cnnc2SCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCCC2)cc1 58378483 WYPHTSGUAWOWOQ-IAGOWNOFSA-N 451.574 0.746 0 40 JCAB CCN1C[C@@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]32)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC 245377346 JVBLTQQBEQQLEV-VPPAYJKKSA-N 467.603 0.271 0 40 JCAB biogenic C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O 643565476 GUAFZMGVYJNQRF-SCTDSRPQSA-N 473.574 0.131 0 40 JCAB Cn1c(=O)c2c(nc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n2Cc2ccccc2)n(C)c1=O 8775038 FNDBCNYIOIGWOE-UHFFFAOYSA-N 479.585 0.792 0 40 JCAB CN(C)C(=O)CN(C)C(=O)Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O 9913711 ANJMHTIIXGISNM-UHFFFAOYSA-N 478.509 0.596 0 40 JCAB O=C(NCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12140220 TWZMWWWNALJJQJ-HXUWFJFHSA-N 475.523 0.628 0 40 JCAB C[C@H](O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12889236 HVOXVMJQPASPIQ-GESALYCCSA-N 450.451 0.905 0 40 JCAB biogenic Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)c1 13636537 UMUWRUDHZZXLHI-LJQANCHMSA-N 467.526 0.702 0 40 JCAB O=C(NCCCN1CCOCC1)NC[C@H]1CCC[C@@H](CNC(=O)NCCCN2CCOCC2)C1 16137663 BKEMOWYJVQRFCY-SZPZYZBQSA-N 482.670 0.836 0 40 JCAB COc1ccc([C@H](CNC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)N2CCOCC2)cc1 23114214 GHWJDKZCYDBNMC-IBGZPJMESA-N 453.499 0.444 0 40 JCAB CCN(C(=O)CN1CCN(Cc2cc(C)on2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32759792 VWOHUJYOELWVTM-UHFFFAOYSA-N 481.557 0.634 0 40 JCAB CCOC(=O)CNC(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O 67239544 XMXHFRHAOGFYLB-UHFFFAOYSA-N 462.532 0.027 0 40 JCAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N[C@@H]1CCS(=O)(=O)C1 3393632 ILWDGSQMLWWVHP-LJQANCHMSA-N 492.575 0.894 0 40 JCAB O=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 5223643 JARFLQGNRAJUDJ-FRYIKTPZSA-N 452.419 0.878 0 40 JCAB Nc1nc2c(c(=O)[nH]1)N[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 8627114 SVEJTXIHPDUQLZ-STQMWFEESA-N 459.463 0.108 0 40 JCAB C[C@@H](OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)NC(N)=O 9127403 HXPCFEXSUSLACZ-OAHLLOKOSA-N 490.538 0.580 0 40 JCAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9464447 NOTQPYIGAXUOKV-IBGZPJMESA-N 497.577 0.907 0 40 JCAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ncccn2)CC1 11904041 RGLHXSOFRSGYQD-UHFFFAOYSA-N 451.530 0.362 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccnc3)c2=O)=C(C(=O)OC)[C@H]1c1cccnc1 12466918 WPEUCVGEHXJKLN-KMPOOHAWSA-N 464.503 0.340 0 40 JCAB CCCN1[C@H]2OC3O[C@@H]4[C@@H](OC3O[C@H]2N(CCC)S1(=O)=O)N(CCC)S(=O)(=O)N4CCC 13382148 LUAZQEDITOXMFD-XKTBZMPXSA-N 498.624 0.401 0 40 JCAB Cc1ccc(OC[C@H](O)Cn2c(NCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 23114541 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C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCN(CC(=O)NC2CC2)CC1 22800320 YBONFVNUTVTNFW-AWEZNQCLSA-N 472.011 0.814 0 40 JCAB C[C@H]1O[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O 26253281 ZROGCCBNZBKLEL-HYLDYJRMSA-N 450.396 0.038 0 40 JCAB CCN(CC)C(=O)CN1CCN(C(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)CC1 35284027 PFSCLDLTZJGULD-UHFFFAOYSA-N 492.646 0.769 0 40 JCAB O=S(=O)(CCN1CCN(Cc2ccccn2)CC1)CCN1CCN(Cc2ccccn2)CC1 58159292 WRDGMHHZAJWZMK-UHFFFAOYSA-N 472.659 0.827 0 40 JCAB CS(=O)(=O)N1CCN(Cc2c(O)occ(CN3CCN(c4ccccc4)CC3)c2=O)CC1 101373016 DWCCSENXWYEREI-UHFFFAOYSA-N 462.572 0.745 0 40 JCAB C[C@H](O)[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 105349787 ICZRAHXRTKGLJB-WDEDBEGASA-N 453.426 0.856 0 40 JCAB CC(=O)O[C@H]1[C@@H](COC(=O)C2=CN(C)C=CC2)O[C@H](c2nc(C(N)=O)cs2)[C@@H]1OC(C)=O 5521045 WFTZQIDZICASPA-TWMKSMIVSA-N 465.484 0.822 0 40 JCAB COc1ccc(CO[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 12276996 RMKSJIQTGXYMDC-BIRZXAFVSA-N 467.471 0.868 0 40 JCAB COc1cc(CCNS(C)(=O)=O)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OC 12418216 YLNXKDDKUPVIRI-UHFFFAOYSA-N 484.600 0.701 0 40 JCAB O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14237615 PKDAFVXNMLHDGW-KRWDZBQOSA-N 467.569 0.703 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 20049557 WCMYTTVXZASQKF-HNNXBMFYSA-N 474.605 0.937 0 40 JCAB CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21946002 ZNVNDJVLGGGIDE-UHFFFAOYSA-N 452.423 0.716 0 40 JCAB COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1 22609674 COKHIURFKXROOS-IBGZPJMESA-N 466.542 0.568 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 36384815 UOJAVJYKMLPURS-GOSISDBHSA-N 485.628 0.570 0 40 JCAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(Cc3ncc[nH]3)C[C@H]21 1534612056 DRTAUBJCBSPUFM-ZVDOUQERSA-N 484.582 0.688 0 40 JCAB CC(=O)c1c(O)n(-c2ccccc2)n[n+]1CC(O)C[n+]1nn(-c2ccccc2)c(O)c1C(C)=O 3765446 GXRNDTMVAAMSRH-UHFFFAOYSA-P 464.482 0.511 0 40 JCAB COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O 4004662 HFCYFEYAAATWRI-UHFFFAOYSA-N 451.527 0.888 0 40 JCAB COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CCO)nn2)CC1 8254012 UWGGMYSCGZPYDB-TYPHKJRUSA-N 454.575 0.881 0 40 JCAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCC2)cc1OC 9577068 UEEHBVUPUIMLOK-GOSISDBHSA-N 455.533 0.616 0 40 JCAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9725351 XCYFXSVRJILZNM-UHFFFAOYSA-N 484.534 0.718 0 40 JCAB CS(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(F)cc1 20031189 PGEBEWDEIYBTJE-UHFFFAOYSA-N 499.586 0.925 0 40 JCAB CCCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1 34871418 LSWBUDLPIIQXCG-KRWDZBQOSA-N 456.547 0.406 0 40 JCAB COCCn1cnc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)ccc21 257240476 HTRJLVUBWNPVFI-TUVUNVSASA-N 480.529 0.604 0 40 JCAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 575426020 KSZJULPRSWTDJT-GJZGRUSLSA-N 480.586 0.019 0 40 JCAB COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cccs2)c1 3027778 KHQBASLWMFAJQE-INIZCTEOSA-N 453.542 0.926 0 40 JCAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(-n2cnnn2)cc1 9393496 JZSSQJPLOPHUIN-UHFFFAOYSA-N 456.484 0.352 0 40 JCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 12140260 ZAIKMYZLIVYBIG-IBGZPJMESA-N 497.476 0.863 0 40 JCAB CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 12996687 OOOOWMKAWJGLLS-IBGZPJMESA-N 493.630 0.788 0 40 JCAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 40033935 NOTWNIGPEDFGBI-UHFFFAOYSA-N 487.538 0.359 0 40 JCAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)c1 408637060 WUDWETGXODBLGP-UHFFFAOYSA-N 477.948 0.930 0 40 JCAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(Cl)cc1OCCNC)C(=O)O 2037879926 XRDXUPWALWESEZ-YLVFBTJISA-N 456.927 0.528 0 40 JCAB Nn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1cccnc1 12538809 VHKVWSZRFRDGJH-UHFFFAOYSA-N 475.556 0.806 0 40 JCAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c(N4CCOCC4)ncnc32)cc1 16913741 WHDFFCXUMUXYNO-UHFFFAOYSA-N 459.532 0.343 0 40 JCAB CCOC(=O)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)CC1 31772847 FISJIQVDGXUVSA-QGZVFWFLSA-N 479.598 0.611 0 40 JCAB COCCOc1ccc(S(=O)(=O)N2CCC(n3nnc(C(=O)OC)c3C(=O)OC)CC2)cc1 40151522 SGKJHXMVSJZAPN-UHFFFAOYSA-N 482.515 0.902 0 40 JCAB COc1cc(NC(=O)[C@@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)cc(OC)c1OC 57730566 DVOQMOLYYOAPQG-GJZGRUSLSA-N 453.521 0.973 0 40 JCAB CCN(CC)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CCN(CC)CC)C(=O)[C@@H]2[C@H]31 104005757 KFKOGDJODFPWHZ-UDWPLSEGSA-N 470.614 0.934 0 40 JCAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)S(=O)(=O)c1cccs1 8944045 QNBSRGUSDIAILV-UHFFFAOYSA-N 475.570 0.734 0 40 JCAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 9600486 XCOUFDBVRQZPBZ-FQEVSTJZSA-N 477.539 0.792 0 40 JCAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(=O)C2CC2)CC1 12685436 KFCLMFNVWAONBE-MRXNPFEDSA-N 450.561 0.589 0 40 JCAB CS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1 12807108 IKYKEJOQCSRJNJ-AWEZNQCLSA-N 494.433 0.954 0 40 JCAB Cc1cc(C)n2c(SCC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc4c(c3)OCO4)nnc2n1 19819763 JZIGFJIVEOHGEW-OAHLLOKOSA-N 497.537 0.918 0 40 JCAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O 23994812 UTNIWQWDEPEQPC-XMSQKQJNSA-N 462.572 0.261 0 40 JCAB COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)NC1CCCCC1 77261564 NJGHNYAUXYKSFK-QAPCUYQASA-N 451.568 0.219 0 40 JCAB biogenic,in-vitro C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21 257312882 UQAPYGAVAQKJIW-QQMNAOGKSA-N 496.572 0.340 0 40 JCAB CCC[C@H](N)C(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1 643586400 PCZWACAQQOFGDO-DXBBTUNJSA-N 459.628 0.754 0 40 JCAB O=C(O)COCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]12 8296611 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C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N1 643573655 UZNIIMRXLBRQDQ-ZCFPFICJSA-N 496.564 0.297 0 40 JCAB COC(=O)c1cc(Br)c(S(=O)(=O)N2CC(=O)N(C)C[C@H]2C(=O)OC)s1 1561991176 BSBSAZQRHJKFRZ-QMMMGPOBSA-N 455.308 0.302 0 40 JCAB COc1cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N4CCC(C(N)=O)CC4)[C@H]3S2)cc(OC)c1 8636514 WPKMCJILRAJOHB-XCDZQEORSA-N 478.571 0.421 0 40 JCAB biogenic,in-vitro COc1ccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1 12810062 HRLNRODWHMBOGG-AWEZNQCLSA-N 464.587 0.575 0 40 JCAB O=C(COc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12894471 MQKWYLUAPXDYLO-UHFFFAOYSA-N 475.523 0.486 0 40 JCAB Cn1c(=O)c(C(=O)COC(=O)Cn2c(=O)cnc3ccccc32)c(N)n(Cc2ccccc2)c1=O 22474206 OTUOOXUYUNTRER-UHFFFAOYSA-N 475.461 0.314 0 40 JCAB Cc1nn(C)cc1NC(=O)c1c(NC(=O)c2cc(C(=O)N3CCOCC3)nn2C)cnn1C 22537423 KUIJHXMYINBJLM-UHFFFAOYSA-N 455.479 0.173 0 40 JCAB Cn1ncc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1 36617901 IUPKUNPNNDGWMA-UHFFFAOYSA-N 478.512 0.220 0 40 JCAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCOCC1 9767242 DVDUVQGZQZWEHZ-UHFFFAOYSA-N 467.544 0.320 0 40 JCAB COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccc(F)cc3)N2C1 15707693 KWIRZULHRCJHLY-KSZLIROESA-N 451.568 0.274 0 40 JCAB biogenic,in-vitro COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 16022214 OZXQHHMXGUAIRH-FAELBMERSA-N 496.495 0.681 0 40 JCAB COCc1cc(=O)n(CC(=O)N2CCN(c3ccccc3OC)CC2)c(N2CCOCC2)n1 67219779 SKDGGYZTCURUCD-UHFFFAOYSA-N 457.531 0.584 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1C 9519507 FINSSMMUCLKTSG-LJQANCHMSA-N 462.528 0.568 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccccc2)cc1 9576727 YEXLZEUSUWSZIM-HXUWFJFHSA-N 461.540 0.907 0 40 JCAB CCc1cccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968755 QYBRQEWQFOTARW-LJZUKVSMSA-N 476.489 0.774 0 40 JCAB biogenic CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 22227991 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C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 12746112 QYOHYLCHRVGQSB-JOCHJYFZSA-N 478.469 0.007 0 40 JCAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2)cc1 13510347 GRWREJLOHJDXPY-UHFFFAOYSA-N 479.646 0.906 0 40 JCAB C(CN1CCOCCOCCOCCOCC1)CN1CCOCCOCCOCCOCC1 22022744 SPAWWWPFMRFUGI-UHFFFAOYSA-N 478.627 0.141 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(CCN4CCCC4)CC3)c2)CC1 22934162 JHFYBLNJODFYHR-UHFFFAOYSA-N 477.631 0.393 0 40 JCAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1 35269450 HVMMLWFJPGEOFY-HNNXBMFYSA-N 451.593 0.144 0 40 JCAB CCn1c(CCCC(=O)N2C[C@H](O)[C@@H](n3cnc4c(=O)n(C)c(=O)n(C)c43)C2)nc2ccccc21 257204492 AUWJCBQBXZAPNB-ROUUACIJSA-N 479.541 0.570 0 40 JCAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1 575421195 IKUKYUJGXJBLGD-OALUTQOASA-N 453.542 0.693 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 9494691 FAHIAWRPNJBFDP-XLIFZOOWSA-N 468.411 0.847 0 40 JCAB CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)CC1 12029561 PBEGYMULLTXUIS-KRWDZBQOSA-N 458.558 0.998 0 40 JCAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1 13724477 LKGCYJYPZPDMSX-HNNXBMFYSA-N 480.568 0.914 0 40 JCAB Cn1cc(C(=O)N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17149080 VYWRRDGJMWRIMF-IBGZPJMESA-N 478.553 0.729 0 40 JCAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2nc(N)nc(N(C)C)n2)cc1C 23076007 WBVPJJFCRWHSLQ-ZFWWWQNUSA-N 450.521 0.004 0 40 JCAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 24601964 RVLFQUZVJBHSLB-AEFFLSMTSA-N 459.565 0.310 0 40 JCAB Cn1cc(C(=O)N2CCC(C(N)=O)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337154 ZBLNQDAIURLLDZ-UHFFFAOYSA-N 495.005 0.922 0 40 JCAB CCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@H]2[C@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 103957287 YOTUXHIWBVZAJQ-IAMUYMNVSA-N 467.603 0.271 0 40 JCAB CCOC(=O)/C=C1\NC(=O)N(CCCCCCN2C(=O)N/C(=C/C(=O)OCC)C2=O)C1=O 104183588 RQEBZMCVKXZMME-HEEUSZRZSA-N 450.448 0.544 0 40 JCAB COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 256055780 STZKKTDJFLBDRQ-MFOYZWKCSA-N 487.519 0.372 0 40 JCAB O=C(NCCCn1ccnc1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 408615084 LQXPANPGBCFEON-SFHVURJKSA-N 455.515 0.680 0 40 JCAB CC(C)[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O 2037879792 QBTQBFSFIJPUIZ-CQDKDKBSSA-N 456.927 0.655 0 40 JCAB O=C(CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1)N1CCOCC1 3237498 AZGGEJWBTNOKJW-UHFFFAOYSA-N 461.540 0.548 0 40 JCAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1ccc(-n2nc(C)cc2C)nn1 11141261 VAOYZQYUTSHAOP-HNNXBMFYSA-N 466.589 0.523 0 40 JCAB O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1 12390920 UPPZWPKNTRXJEB-WBVHZDCISA-N 451.520 0.721 0 40 JCAB CN(C)c1nc(N)nc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)n1 12427901 MWHHTFVGQMSCKQ-UHFFFAOYSA-N 471.522 0.747 0 40 JCAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)Nc1ccccc1 12603826 FGKZSXUSHCDQNM-GKJHBJHPSA-N 455.515 0.431 0 40 JCAB biogenic,in-vitro C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12855412 OEKZFYYPKXHLIN-ZDUSSCGKSA-N 491.588 0.891 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)c2)CC1 13133966 IXALZBZGUSQDPY-HNNXBMFYSA-N 494.595 0.678 0 40 JCAB CN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21986615 WJXUJVXNWPPEPE-UHFFFAOYSA-N 471.495 0.165 0 40 JCAB Nc1c(C(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c(=O)[nH]c(=O)n1C1CC1 27371678 NRLGOEFJQQIQTL-GOSISDBHSA-N 453.499 0.917 0 40 JCAB O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C1=O 225393311 ITTQVHKXFLONJF-MJGOQNOKSA-N 460.962 0.711 0 40 JCAB biogenic,in-vitro Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O 8987854 AESXZJAKOAYADR-HXUWFJFHSA-N 499.593 0.890 0 40 JCAB O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9519487 MODVBKHUZVCNJD-LJQANCHMSA-N 476.511 0.023 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)CC1 11906138 XPZJTXTYCIRHCU-UHFFFAOYSA-N 461.518 0.225 0 40 JCAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 12163278 LUCVFJAESBQUMS-UHFFFAOYSA-N 495.627 0.604 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1 13126727 RKPQWGSFOBBFFG-UHFFFAOYSA-N 489.554 0.681 0 40 JCAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)NCCN1CCOCC1 13692444 AMBBLKGFVFTTAI-UHFFFAOYSA-N 484.594 0.475 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)CC1 13721116 KGKRGFLAYDSDKU-AWEZNQCLSA-N 459.546 0.770 0 40 JCAB COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C 18151420 OSWLJYNWJLFLSQ-UHFFFAOYSA-N 497.595 0.896 0 40 JCAB COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 18161813 PTDILYIXSWYIAC-HXUWFJFHSA-N 466.542 0.568 0 40 JCAB Cc1sc2nc(CN3CCN(CC(=O)N[C@@]4(C)CCS(=O)(=O)C4)CC3)[nH]c(=O)c2c1C 22056586 XSXPYFYWKHFWFL-FQEVSTJZSA-N 467.617 0.412 0 40 JCAB CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccccc21 30947316 KTQLDEWPKHNIDL-IBGZPJMESA-N 465.553 0.747 0 40 JCAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O 35343943 NNQXRYUSVAHYHF-NLFFAJNJSA-N 493.520 0.469 0 40 JCAB C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3[C@H](C)C[C@@H]12 256110466 OJRJAOXVGPMJAP-RGSRMRIBSA-N 484.630 0.960 0 40 JCAB CC(C)c1nc2cc(C(=O)N3C[C@H](O)[C@@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)C3)ccc2[nH]1 257312948 UQJNWZHGPTUOBO-HOTGVXAUSA-N 451.487 0.491 0 40 JCAB CC(C)(C)OC(=O)CCCNC(=O)COc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 953088361 UAXYKIDXBUSLBI-AWEZNQCLSA-N 473.482 0.705 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 6073902 VXYDWKUAOQVOOL-CRSSMBPESA-N 468.411 0.667 0 40 JCAB NC(=O)c1ccc(-c2nnn(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)n2)cc1 10022511 WYRITUGMYHKBNV-UHFFFAOYSA-N 495.565 0.461 0 40 JCAB CCCn1c(O)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 11650576 LSBQMKZURUKICS-UHFFFAOYSA-N 483.572 0.790 0 40 JCAB Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)c1 19821027 INSRDNLGRZLYLF-FQEVSTJZSA-N 465.558 0.571 0 40 JCAB C[C@@H]1CC(=O)[C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[C@H]1C[N+](=O)[O-] 104113232 NSNKEKJVNXJPNA-OIISXLGYSA-N 481.527 0.799 0 40 JCAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 575426021 KSZJULPRSWTDJT-HUUCEWRRSA-N 480.586 0.019 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)n(C)c1=O 8826075 BGNYGQJVKDUYQE-UHFFFAOYSA-N 475.461 0.847 0 40 JCAB NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 9087216 KLWBFPKFLJJMDB-ROUUACIJSA-N 467.482 0.904 0 40 JCAB biogenic Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(Br)cc2F)n(C)c1=O 9539853 TYMCPIBTWDIOOW-UHFFFAOYSA-N 468.239 0.517 0 40 JCAB O=C(OC[C@H]1O[C@@H](n2ccc(=O)n(C(=O)c3ccc(F)cc3)c2=O)[C@H](O)[C@@H]1O)c1ccc(F)cc1 9575836 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16044989 NJVQERVUTHXUTQ-CANMPCNBSA-N 460.552 0.776 0 40 JCAB CCc1cccc(OC[C@H](O)Cn2c(NCCN3CCOCC3)nc3c2c(O)nc(=O)n3C)c1 23115115 IVBXSBQHXACKIC-QGZVFWFLSA-N 472.546 0.582 0 40 JCAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)CC1 24882924 CTHOONLTQLZMPP-DNVCBOLYSA-N 457.980 0.817 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)NCCN1C(=O)CSC1=O 35354996 WAUZFTHFBHIFRN-UHFFFAOYSA-N 480.612 0.683 0 40 JCAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1 36081942 MBSXPNUCECTXDB-AWEZNQCLSA-N 452.576 0.433 0 40 JCAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 96902130 XOMLKXDKPUBGDI-HDICACEKSA-N 493.538 0.364 0 40 JCAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1 499122471 UALZKYHSTOEATL-SFHVURJKSA-N 489.616 0.554 0 40 JCAB CC(=O)N1CCN(C(=O)c2cnccn2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615160777 JULBMJJWOIPZRT-FKBYEOEOSA-N 464.563 0.507 0 40 JCAB NC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 9796040 AQPKEAGADUPNAC-QGZVFWFLSA-N 479.603 0.444 0 40 JCAB Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc([C@@]3(C)NC(=O)NC3=O)cc2)cc1C 12632506 JVMNKMBTDWBHKX-JOCHJYFZSA-N 488.522 0.818 0 40 JCAB O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(OC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 12655195 QEDQGHBIRSFRIX-JXNNMWDUSA-N 472.446 0.452 0 40 JCAB biogenic O=C(OCCN1C(=O)CNC1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12914241 YZRUOWWDHXMDKF-UHFFFAOYSA-N 467.500 0.344 0 40 JCAB O=C(Cn1c(=O)c2sccc2n(CC(=O)NC[C@@H]2CCCO2)c1=O)NCc1cccs1 13607191 KXWUWTHRQQKFOW-ZDUSSCGKSA-N 462.553 0.898 0 40 JCAB COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16020493 FBQKBKMMUCIWNI-FAODYONGSA-N 452.442 0.630 0 40 JCAB COc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)N1CCOCC1 23080677 GBSRHLIKTYGOLP-UHFFFAOYSA-N 490.494 0.681 0 40 JCAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1=O 23994816 UTNIWQWDEPEQPC-PGRDOPGGSA-N 462.572 0.261 0 40 JCAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2nc(N)nc(N(C)C)n2)cc1C 32778330 WBVPJJFCRWHSLQ-DZGCQCFKSA-N 450.521 0.004 0 40 JCAB Cn1c(=O)n(C)c2cc(CCC(=O)N[C@H]3CCC[C@H](n4cnc5c(N)ncnc54)[C@H]3O)ccc21 257202772 ANJXFOCUMMHZLK-UVFQYZLESA-N 464.530 0.802 0 40 JCAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)N1CCNC1=O 9209234 BCIIORISCWUMPP-UHFFFAOYSA-N 451.549 0.662 0 40 JCAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(S(N)(=O)=O)s1)n2C 9855140 PZGHCASDPPBQCD-UHFFFAOYSA-N 485.613 0.782 0 40 JCAB CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)[C@H]1CCS(=O)(=O)C1 11469245 BOOWHMKPNLDJNR-AWEZNQCLSA-N 478.976 0.927 0 40 JCAB CN(C[C@@H]1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 24661981 QXNYSEFLHUTSRP-MRXNPFEDSA-N 476.555 0.823 0 40 JCAB CCOC(=O)C1=C(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)NC(=O)N[C@H]1c1ccc(C)o1 102798243 ANQWAJZXONLPFO-ZDUSSCGKSA-N 474.499 0.825 0 40 JCAB CC(=O)O[C@H]1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](n3cnc4c3N=CN[C@@H]4NC3CCCCC3)O[C@@H]12 105729538 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15940421 YFTCJNHAGUGGEY-UHFFFAOYSA-N 452.508 0.913 0 40 JCAB O=C(OCC(=O)N1CCN(c2ncccn2)CC1)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 18374944 DLTWWXBBLQVDQE-ULFQWXAWSA-N 497.596 0.847 0 40 JCAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 22053929 UMWCZUCRFYVVAW-JKSUJKDBSA-N 488.501 0.531 0 40 JCAB CC(C)(CNC(=O)CSc1nnc(CCC(N)=O)n1C[C@H]1CCCO1)N1CCOCC1 32908779 ZRFKILQVEYOVQP-OAHLLOKOSA-N 454.597 0.194 0 40 JCAB Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C 37866322 IXURMVMLLAIBJT-UHFFFAOYSA-N 475.347 0.946 0 40 JCAB CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCC1(O)CCN(c2ccnc3ccncc23)CC1 257314589 UXQQFIGNBTVLAH-NRFANRHFSA-N 470.574 0.888 0 40 JCAB COc1cccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1 8834003 HUSXGRGTGWRJQT-PFAUGDHASA-N 453.444 0.730 0 40 JCAB biogenic COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 9600489 CQIYPIWFTHYDAM-OAQYLSRUSA-N 491.566 0.834 0 40 JCAB CC(=O)Nc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 34870578 MZWWEWDWLNUUCF-MNVIUDHYSA-N 480.470 0.680 0 40 JCAB CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H](NCc2ccc(OCC(=O)N3CCOCC3)cc2)[C@H](O)C1 257343213 ZRXOLWJRFWCTML-HMXCVIKNSA-N 479.574 0.745 0 40 JCAB CC(C)[C@H]1NC(=O)C(C)(C)NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643573793 WWZKITLYVVIOQO-DHSIGJKJSA-N 476.530 0.192 0 40 JCAB O=C(NCc1cccnc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9519489 HFFGLSZVEUUIPX-LJQANCHMSA-N 476.511 0.023 0 40 JCAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(C)c3cc2c1C 12896787 REKDCECWDGZDOW-QIJZPMMNSA-N 477.510 0.210 0 40 JCAB biogenic COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)NCCc3ccc(O)cc3)c(=O)c2cc1OC 20763093 ATCFXBYOEFBRMD-AWEZNQCLSA-N 454.483 0.983 0 40 JCAB biogenic CC(C)C(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)CC1 23132226 FYCDBDRSYTWMCX-UHFFFAOYSA-N 467.592 0.288 0 40 JCAB C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3cccs3)CC2)C[C@@H](C)O1 26192500 FACBMQOXVPEGPV-HUUCEWRRSA-N 459.594 0.046 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC(=O)NCCN1CCOCC1 48299354 TWFWMHNZSPDFAH-UHFFFAOYSA-N 482.603 0.438 0 40 JCAB COc1cc(NC(=O)[C@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)cc(OC)c1OC 57730557 DVOQMOLYYOAPQG-LSDHHAIUSA-N 453.521 0.973 0 40 JCAB O=C(CCCCC(=O)NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100842975 DCEPGRKDTMIODL-PSIIGRPVSA-N 466.494 0.223 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4821966 HRCLVNMFELGYPE-CKRXIKOQSA-N 472.252 0.495 0 40 JCAB in-vitro Cn1c(=O)c2c(nc(NCCc3ccc(S(N)(=O)=O)cc3)n2Cc2ccccc2)n(C)c1=O 8774894 KFDOTQZJOVITDI-UHFFFAOYSA-N 468.539 0.784 0 40 JCAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 9670841 LADOWFGHXWIEFD-ZHACJKMWSA-N 467.525 0.714 0 40 JCAB CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1C 35385000 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494.595 0.808 0 40 JCAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1 20465607 MNMLRFGXUNJBDD-YXYSEUPNSA-N 464.925 0.915 0 40 JCAB biogenic,in-vitro O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1 22933522 LIVCNESBUMNEAA-NRFANRHFSA-N 493.564 0.889 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2ccccc2)CCCCOC[C@H](O)[C@@H]1O 643550263 AVNZQSBDCDYZAK-FUDKSRODSA-N 451.564 0.713 0 40 JCAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C2)cnn1C 2733734 OWTSCOZFWOHVDV-SFHVURJKSA-N 495.627 0.662 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1 8881891 VEZXUQDWFXGDGW-UHFFFAOYSA-N 461.496 0.742 0 40 JCAB COCCCN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12863412 HBWMOGDLEVBOOI-HJPURHCSSA-N 487.582 0.991 0 40 JCAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)C1=O 13690224 AUVZBOYHNBZCGN-UHFFFAOYSA-N 465.557 0.690 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 216304498 IPTYNMRMHDIPRD-LFAQGZIKSA-N 497.478 0.889 0 40 JCAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245284452 RWQFFEUEHMUXCL-MERXZDIISA-N 469.418 0.639 0 40 JCAB CCOc1cc(CN2CC[C@@](O)(CN3CCN(C)CC3)C2)ccc1OCCN1CCOCC1 257310192 UEBVPEBKQVSQFP-RUZDIDTESA-N 462.635 0.981 0 40 JCAB CN(C)CC(=O)N1CCc2nc3n(c(=O)c2C1)CCC31CCN(C(=O)c2cccnc2)CC1 306134603 NTIJBTCCWAKVGA-UHFFFAOYSA-N 450.543 0.662 0 40 JCAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(C1CCOCC1)C2 514287547 KFUISDRHUIKQNN-CUDVDWHUSA-N 473.570 0.846 0 40 JCAB CCOc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3c(=O)nc(O)c4ccccc43)[C@@H](O)[C@H]2O)cc1 1615116712 DAPZMSVXQQZREP-RSPOEFSDSA-N 455.467 0.420 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)n(C)c1=O 2726114 ITUVRWVPZJSYCK-ZROIWOOFSA-N 486.485 0.426 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=O)cc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 6073928 VXYDWKUAOQVOOL-HGJUEJDCSA-N 468.411 0.667 0 40 JCAB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)N2CCOCC2)ccc1OCC(=O)N1CCOCC1 9539411 TYVCWEZRAPTEAO-OAQYLSRUSA-N 490.582 0.584 0 40 JCAB CCOC(=O)CNC(=S)N1CCC(C2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1 15080823 ZIISJXXMCBDHBV-UHFFFAOYSA-N 462.638 0.425 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)C(=O)N(Cc3cccs3)C2=O)CC1 23872928 APAZKCQOKDDPDT-UHFFFAOYSA-N 467.529 0.608 0 40 JCAB Cn1c(=O)c2c(nc(SCC(=O)O)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O 36693380 UOCSFNNEPHNQTM-LLVKDONJSA-N 454.892 0.704 0 40 JCAB CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 100762799 YOTUXHIWBVZAJQ-RQGGVEAUSA-N 467.603 0.271 0 40 JCAB biogenic CCCCCn1c(-c2ccncc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)c1=S 239807973 KDWMQRGEKPTREF-QLCXLMDBSA-N 451.549 0.782 0 40 JCAB CC(C)[C@H](NC(=O)N[C@@H](C(=O)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C=C[C@@H](C(C)C)NC1=O 1775963722 AIMDTYKFJMYVNG-QGZVKYPTSA-N 495.621 0.901 0 40 JCAB biogenic,in-vitro Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)n1 6199019 YALXKWHXJCLRHH-UHFFFAOYSA-N 498.525 0.280 0 40 JCAB O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1 8627117 CWMVOPPPTQWVMD-PABCKOPISA-N 475.567 0.193 0 40 JCAB biogenic,in-vitro CNS(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)n(C)c1 12948320 IERHGPQJTUVAPK-UHFFFAOYSA-N 472.545 0.215 0 40 JCAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)s2)CC1=O 13944323 LWLLANBTBBAOJP-CYBMUJFWSA-N 494.537 0.753 0 40 JCAB C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 15972845 QZJXOAXJLCTDBY-RJUAOLPHSA-N 464.316 0.729 0 40 JCAB CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1 17144007 ZKBGULGKHUHTSZ-UHFFFAOYSA-N 458.563 0.718 0 40 JCAB Cc1cccc(OC[C@H](O)Cn2c(NCCN3CCOCC3)nc3c2c(O)nc(=O)n3C)c1 23115157 NRVWYIJVNKEHJJ-MRXNPFEDSA-N 458.519 0.328 0 40 JCAB C[C@@H]1CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C[C@@H](C)O1 34857965 WPXWVSZUDQYBON-BRWVUGGUSA-N 453.561 0.788 0 40 JCAB CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](Oc3c(O)cc(C(=O)O)cc3O)[C@@H](O)[C@@H](O)[C@H]2O)CC1 35458876 PEERGVFNQUXNQA-OSWQJVDYSA-N 498.481 0.023 0 40 JCAB biogenic,in-vitro COc1ccc(-n2cnnc2SCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)cc1 58378481 WYPHTSGUAWOWOQ-SJORKVTESA-N 451.574 0.746 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccc(O)cc1 62725274 DEDOMBLROGVYAH-KWLWEVDOSA-N 467.427 0.205 0 40 JCAB Cc1cc(NC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)no1 2623796 HEDPRIVSFVOXPQ-JSGCOSHPSA-N 467.456 0.060 0 40 JCAB O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9714052 VIWHJKLNIPLSOV-UHFFFAOYSA-N 461.496 0.619 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Br)cnn3C)[C@H]2SC1 13640305 YLDMMNITDADBBL-YMTOWFKASA-N 459.278 0.098 0 40 JCAB Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1 13693037 SWUVGRQMTUBAPT-IBGZPJMESA-N 451.531 0.263 0 40 JCAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14170724 WZVVSBNEMAWMNF-HZPDHXFCSA-N 461.631 0.480 0 40 JCAB O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14237611 PKDAFVXNMLHDGW-QGZVFWFLSA-N 467.569 0.703 0 40 JCAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)ccc1C 22000315 BDOTYHBXWAFIKP-AWEZNQCLSA-N 476.559 0.972 0 40 JCAB COC(=O)COC(=O)Cn1cc(I)c(=O)c(I)c1 22987978 QUVGGUMOKDDBDI-UHFFFAOYSA-N 476.992 0.774 0 40 JCAB O=C(NCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc2c(c1)OCO2 23080881 KDNQDPKKTZQHSY-HXUWFJFHSA-N 453.451 0.656 0 40 JCAB CCCCN(C(=O)CN1CCN(C(=O)OCC)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 34874303 HWYXMHSMNXRFKO-UHFFFAOYSA-N 452.556 0.682 0 40 JCAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 35277414 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JTMXHRJQSWDYSR-UHFFFAOYSA-N 474.547 0.674 0 40 JCAB COCCN(C(=O)COC(=O)Cc1cccc(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12866720 FICXPDWSNZPYIB-UHFFFAOYSA-N 496.520 0.941 0 40 JCAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)NC(=O)N[C@@H]1C 13038737 JCRHRIUBAWPCHT-GFCCVEGCSA-N 458.487 0.790 0 40 JCAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)C1 31772842 MIWCVCAKIGTGRU-MRXNPFEDSA-N 465.571 0.175 0 40 JCAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1 9284247 RQDYVFKQFKLQRH-JTQLQIEISA-N 482.902 0.387 0 40 JCAB CCCCn1c(N)c(N(C(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)C2CCCC2)c(=O)[nH]c1=O 9723797 YPFJWTYOCZCUDN-UHFFFAOYSA-N 495.544 0.647 0 40 JCAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12850634 FVJQNPPCJRHJHM-GOEBONIOSA-N 490.575 0.804 0 40 JCAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1C(=O)CCC1=O 12854336 HKHQYGHMFCWATF-CQSZACIVSA-N 451.501 0.218 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OCC(N)=O)cc3)CC2)cc1OC 12972467 ZGBSAZZZBYKZMI-UHFFFAOYSA-N 463.512 0.715 0 40 JCAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@H]4C2=O)cc1 15905469 MJJUIBIAKDGWHS-IUBSTNSRSA-N 454.527 0.770 0 40 JCAB COc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)c(CN2CCN(C(C)=O)CC2)cc1=O 22698536 GLPBXQZNQPNAHU-UHFFFAOYSA-N 456.499 0.931 0 40 JCAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 26308544 BDKGSHOMGYAFCP-QUCCMNQESA-N 452.577 0.440 0 40 JCAB Cn1c(=O)c2nc(SCc3cc(=O)n4ncnc4[nH]3)n(Cc3ccccc3F)c2n(C)c1=O 100220401 WZBITAVMKAPHHK-UHFFFAOYSA-N 468.474 0.644 0 40 JCAB O=S1(=O)NC[C@H](O)CN(Cc2ccncc2)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 253397268 FLNGMXCCDJKMBF-VWNVYAMZSA-N 463.556 0.117 0 40 JCAB Cc1nnc(SCC2=C(C(=O)O)N3C([O])=C(NC(=O)Cn4cnnn4)[C@H]3SC2)s1 1560407562 AAMRUWFOEBUKIB-GFCCVEGCSA-N 453.511 0.068 0 40 JCAB COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NC1CCCC1)c(=O)n2Cc1ccccc1 8825575 QPZIEYBOGNZZGI-UHFFFAOYSA-N 483.525 0.656 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 9600258 FUEDPTQNJYNEOD-LJQANCHMSA-N 477.495 0.204 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1OC 12080725 ZGCBAHUYMILQFS-OAQYLSRUSA-N 485.493 0.706 0 40 JCAB O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 18066102 NQEQQKIHDQKEKX-MJGOQNOKSA-N 460.402 0.488 0 40 JCAB COC(=O)[C@H]1O[C@@H](Oc2ccc(NC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 44127298 CGFRFKWGBUUPFU-VDRZXAFZSA-N 467.427 0.717 0 40 JCAB in-vitro Cn1cc(CCC(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)cn1 643566377 PUZWLRDIZDRJJG-LEWJYISDSA-N 470.570 0.825 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccccc1 8693825 CUHJKQAIKKOBBL-UHFFFAOYSA-N 475.523 0.928 0 40 JCAB aggregator O=C1CN(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)CCN1 8724988 WWPRHKXWGCSPMD-UHFFFAOYSA-N 472.505 0.415 0 40 JCAB CN(C)C(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 12981431 RIQSEHBQKQCLGC-UHFFFAOYSA-N 461.544 0.865 0 40 JCAB CC(=O)N[C@H]1[C@@H](Oc2ccc(C(=O)O)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 32594483 NLQCFUUQXJHDPI-MERXZDIISA-N 467.427 0.420 0 40 JCAB CCOC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 244955850 GCHAUVQUEGWZJI-ZFVIQDPVSA-N 495.481 0.898 0 40 JCAB biogenic Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CC[C@]2(c3ccc(F)cc3)NC(=O)NC2=O)[C@@H]1O 257308667 TXQVSZGUSOGAPQ-HROWZVSTSA-N 496.503 0.633 0 40 JCAB COc1ccc(C[C@H](N)C(=O)N[C@H]2C(O)=C(n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1 1560405374 QLZZTLFRBVPJKA-ARFHVFGLSA-N 469.502 0.031 0 40 JCAB COc1cccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c1 9494251 HUSXGRGTGWRJQT-WHZJULEDSA-N 453.444 0.730 0 40 JCAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 12984036 UPMHHUCFOUKGEK-GOEBONIOSA-N 488.584 0.331 0 40 JCAB Cc1ccc(N2C(=O)N(CN3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)C(=O)[C@H]2C)cc1 14282644 AAPQLZYBTAUIMR-MRXNPFEDSA-N 488.570 0.554 0 40 JCAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(c4ccc(C(N)=O)cc4)C(=O)[C@H]31)C(=O)N2 15958455 SFUCAXVKIFFVGA-JPXDGAFASA-N 481.896 0.548 0 40 JCAB biogenic CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(COc2ccccc2C)n(C(C)C)c1=S 17136080 NHIATKZHLSGCHV-UVBQOVKKSA-N 466.560 0.999 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)c(Br)c3C)[C@@H]2SC1 22745012 MXRRTBVWHFTHHM-BBRMVZONSA-N 487.332 0.564 0 40 JCAB CCNC(=O)CN1CCN(c2nc(N3CCN(CC(=O)NCC)CC3)c3ccccc3n2)CC1 58311516 HMEHXJGTHDPOMS-UHFFFAOYSA-N 468.606 0.146 0 40 JCAB C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)C[C@@H](C)O1 97173621 NTKARHHETHIFLF-IAGOWNOFSA-N 487.586 0.580 0 40 JCAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1 4692146 UOVCYSVLSRDMIY-CGXNFDGLSA-N 481.454 0.915 0 40 JCAB O=C1OCc2c1cc1ccc(O)c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1c2-c1ccc2c(c1)OCO2 5811092 TXLXNBLWYBIYQL-PDLBJYQGSA-N 498.440 0.790 0 40 JCAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1 6194918 ORCATEHACSIFFB-UHFFFAOYSA-N 452.518 0.264 0 40 JCAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)CC1 9001553 JCFTXAPZPMOPSV-UHFFFAOYSA-N 496.601 0.723 0 40 JCAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc(C(N)=O)cc1 34863255 RROXTPGMWTZZEU-OAHLLOKOSA-N 474.539 0.906 0 40 JCAB O=C1C[C@H](NCCN[C@H]2CC(=O)N(CCc3ccccc3)C2=O)C(=O)N1CCc1ccccc1 100135160 SUJVIPXVCNIXNO-VXKWHMMOSA-N 462.550 0.906 0 40 JCAB CN(C(=O)CCn1cnc2ccccc21)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 257228549 FUGAKAMOXULRNR-TUVUNVSASA-N 464.530 0.951 0 40 JCAB C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N(C)CC(=O)NCCCCC(=O)N1 643569509 YPYSPMJSAZRKAJ-RDJZCZTQSA-N 476.530 0.292 0 40 JCAB CCn1cc(NC(=O)CN2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)c(C)n1 643584464 BAXQBELCQPDTKD-FUDKSRODSA-N 483.610 0.238 0 40 JCAB CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)[C@H]1CCS(=O)(=O)C1 9442131 LHZYUDQAIXCWID-INIZCTEOSA-N 493.003 0.929 0 40 JCAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)NC[C@H]1COc2ccccc2O1 14109199 BCTAXUSCUQFJBX-KBPBESRZSA-N 452.558 0.841 0 40 JCAB Cn1c(=O)c(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(N)n(Cc2ccccc2)c1=O 15279717 JSJJLTLUMPJLJE-UHFFFAOYSA-N 461.438 0.193 0 40 JCAB O=C(NCCO)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851544 SPINVFYRCWYRKW-LJQANCHMSA-N 458.490 0.642 0 40 JCAB O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(Cl)cc3)C2)C1=O 225393370 QKAVWMYTZWENHR-MOPGFXCFSA-N 460.962 0.711 0 40 JCAB biogenic,in-vitro CC(=O)NC1CCN(C[C@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 257246472 IUGCLATYPZUOKP-RUZDIDTESA-N 474.602 0.462 0 40 JCAB CS(=O)(=O)N1CCN(C(=O)c2cccnc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 4277871 FNSUMCMPBFSPQE-ROUUACIJSA-N 465.576 0.108 0 40 JCAB biogenic,in-vitro Cn1c(=O)c2c(ncn2CC(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n(C)c1=O 9670554 YZLAIHHKLMUBLK-UHFFFAOYSA-N 456.484 0.354 0 40 JCAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)CC1 10374688 DGQWVOSQHLPCPR-UHFFFAOYSA-N 496.619 0.285 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 15514107 KADJZBRSXWEOJF-SFHVURJKSA-N 455.533 0.985 0 40 JCAB CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O)[C@@H]1CCS(=O)(=O)C1 22301605 PWOYLDXXAVBYCL-VLIAUNLRSA-N 451.501 0.260 0 40 JCAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1 35338773 HCEYBBIOSCQPCR-UHFFFAOYSA-N 472.575 0.321 0 40 JCAB CNC(=O)[C@H]1CN(CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c2ccccc2O1 36390218 URPHJDLJFTUEAI-NTKDMRAZSA-N 465.510 0.975 0 40 JCAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)CN2S(C)(=O)=O 224245586 CWEYNSBSVSHFJA-HXUWFJFHSA-N 497.595 0.968 0 40 JCAB CC(C)(O)[C@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](Oc3c(O)cc(C(=O)O)cc3O)[C@@H](O)[C@H](O)[C@H]2O)CC1 253529737 PEERGVFNQUXNQA-DZUBSEDDSA-N 498.481 0.023 0 40 JCAB biogenic,in-vitro COc1ccc([C@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1OC 2060989914 SXHOGLPTLQBGDO-LIVQEUBQSA-N 464.467 0.307 0 40 JCAB CCOC(=O)[C@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 2060989929 ZPLSXLOSDYMYJW-RBRWEJTLSA-N 474.418 0.621 0 40 JCAB COc1cccc2c1C(=O)OCc1cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1O2 2332243352 JWOCFOOTLFJJGN-GBGLDMQLSA-N 478.406 0.035 0 40 JCAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1OCC 9515241 CKUXCDLBCUFFCF-UHFFFAOYSA-N 467.500 0.569 0 40 JCAB COc1ccc(CC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCOCC1 13013192 NMXNAGIKBDCMIC-OAHLLOKOSA-N 497.595 0.783 0 40 JCAB C[C@@H](C(=O)NC[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36384662 SERDBPONIPSOSI-IRXDYDNUSA-N 453.561 0.838 0 40 JCAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 103166920 SZNBWINBAWFOAR-PMACEKPBSA-N 457.552 0.959 0 40 JCAB O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9489787 HDCAMMMAQOZFBC-QGZVFWFLSA-N 454.455 0.530 0 40 JCAB COc1ccc([C@@H](CNC(=O)C2CCN(S(C)(=O)=O)CC2)N2CCOCC2)cc1OC 22703551 SXYRFDUNDXHXPS-GOSISDBHSA-N 455.577 0.865 0 40 JCAB Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)[nH]c3=O)nnc2N2CCOCC2)cc1 32745454 VLOXBKIBJRLYIK-UHFFFAOYSA-N 457.516 0.357 0 40 JCAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)ccc21 95626358 QQBVGYPHWSIYPG-UHFFFAOYSA-N 461.519 0.961 0 40 JCAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 101375570 HIKJQYULTOCLOZ-JYYAWHABSA-N 470.567 0.903 0 40 JCAB COc1cccc(NC(=O)CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1 3450289 LVKRFSAYJGOJPP-UHFFFAOYSA-N 465.510 0.939 0 40 JCAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)COc3cccc(-n4cnnn4)c3)CC2)cc1 8751795 SOWNRLVEGJLMGR-UHFFFAOYSA-N 470.511 0.777 0 40 JCAB COc1ccc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1 8824430 CPKTVPJCHPOBHH-HNNXBMFYSA-N 474.557 0.282 0 40 JCAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9125448 HOHFMLBHVVWJFV-QGZVFWFLSA-N 469.610 0.968 0 40 JCAB O=C1NC(=O)C2(CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)N1 12792305 MLBVYJJCLHDVAM-UHFFFAOYSA-N 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CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4204380 WFUOWCBLXHATHL-PFAUGDHASA-N 481.454 0.996 0 40 JCAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O 12600661 FLIFKNZPROLWIS-HSZRJFAPSA-N 466.498 0.754 0 40 JCAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12925529 KXUXXXFIYQJKRQ-MJGOQNOKSA-N 466.535 0.481 0 40 JCAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1 19820965 JOCLOXAKWRHKAS-OALUTQOASA-N 450.586 0.801 0 40 JCAB O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1 20465379 WDCYKOWPKIYJLW-CLAROIROSA-N 483.537 0.555 0 40 JCAB biogenic,in-vitro O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1 31820548 VQUCXRTZYOTGIE-YCRPNKLZSA-N 492.554 0.902 0 40 JCAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2ccccc2CN2C(=O)CNC2=O)s1 32885779 HLZMBQPSHJYDTB-UHFFFAOYSA-N 479.536 0.931 0 40 JCAB CCCc1cc(N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)n2ncnc2n1 40149453 JEXHVTQTVQZTJI-UHFFFAOYSA-N 472.575 0.819 0 40 JCAB CCOCCNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643565447 GMQCFUHAFUXQGE-RBUKOAKNSA-N 476.574 0.710 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)COc2ccc(I)cc2)c(=O)n(C)c1=O 3363662 HIBMLSXTTPEMOP-UHFFFAOYSA-N 473.223 0.076 0 40 JCAB Cn1c(=O)c2c(nc(NCCCn3ccnc3)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 9308590 UZXYNWNKPCJKEB-MRXNPFEDSA-N 453.503 0.572 0 40 JCAB COc1ccc(OC[C@H](O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 10385376 AAMOIZFPNBEMPR-OAHLLOKOSA-N 452.471 0.879 0 40 JCAB COCCN(C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13146512 UBVBCFOHEJUZRH-UHFFFAOYSA-N 477.518 0.759 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)N2CC3(CCN(CCc4ccccc4)CC3)OC2=O)n(C)c1=O 84758966 DSRGPEAMMDAUGF-UHFFFAOYSA-N 480.525 0.490 0 40 JCAB in-man COC[C@@H]1O[C@H](O[C@@H]2OC(=O)C([C@H](O)c3ccccc3)=C2c2ccccc2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O 252463710 UCFGUMMLHWLLKJ-FODGYTJCSA-N 499.516 0.671 0 40 JCAB biogenic,in-vitro C[C@]1(O)CC2(CCN(C(=O)CCCN)CC2)OC[C@@H]1n1cc(Br)c(O)nc1=O 257330973 XQVPIIKTHATQND-GUYCJALGSA-N 459.341 0.524 0 40 JCAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9514639 FXFPFPFCHMFZKV-MRXNPFEDSA-N 492.583 0.778 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 9576501 QJSODSQNVFFEBM-HXUWFJFHSA-N 491.522 0.594 0 40 JCAB Cc1cc(NC(=O)CSCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1 9633967 WZDAHNQBOGVYRI-UHFFFAOYSA-N 470.529 0.204 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9765921 HKBXCHKZNSAHER-UHFFFAOYSA-N 453.542 0.327 0 40 JCAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc(C(=O)OC)c1 12895528 WKMXXFDLIOUQCD-UHFFFAOYSA-N 465.484 0.872 0 40 JCAB O=C(NC[C@H](O)CN1CCOCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 32802931 VAMMCVBVIYOBRL-AWEZNQCLSA-N 476.393 0.657 0 40 JCAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc12 36369707 SYTMAZQVOJFWGI-RMVXJAJNSA-N 477.510 0.291 0 40 JCAB COCCCn1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 6904712 OYYRQXDJWVYSPP-UHFFFAOYSA-N 455.562 0.580 0 40 JCAB C[C@@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)c1ccco1)C(N)=O 15709305 DXCQRTODNPPEHN-AGIUHOORSA-N 454.530 0.283 0 40 JCAB biogenic,in-vitro NC(=O)C1CCN(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1 21736585 DCUGFVLZODDCCK-FZPZLZHCSA-N 461.559 0.432 0 40 JCAB CNS(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)n(C)c1 27135670 APOBTIBQTFRZIQ-UHFFFAOYSA-N 486.572 0.097 0 40 JCAB O=C1CN(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccccc2N1 34886385 QDDZNNDHQRVJKG-UHFFFAOYSA-N 472.523 0.749 0 40 JCAB COCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(C)n[nH]2)c(Cl)c1 222834918 KRBMSZMYFXTNJL-UHFFFAOYSA-N 463.969 0.979 0 40 JCAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(=O)N1CCOCC1 408593258 MAMOTCMWPOKCJB-AWEZNQCLSA-N 469.541 0.761 0 40 JCAB O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12140229 YKJPEUKQEHZHKD-NRFANRHFSA-N 489.550 0.670 0 40 JCAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 12624665 DBOQYEIGBPXOTD-KRWDZBQOSA-N 469.585 0.190 0 40 JCAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)N1CCNC1=O 12645105 QGCKQJRJEGOBJB-HNNXBMFYSA-N 467.548 0.262 0 40 JCAB COc1nc(OC)nc(N2CCC(NC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(C)=O)CC2)n1 13564882 RTCLANFHJDVRDA-KRWDZBQOSA-N 464.473 0.999 0 40 JCAB COC(=O)C1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 32957403 JVHKHWGJMNVRHR-UHFFFAOYSA-N 469.516 0.220 0 40 JCAB CCCc1nc2ccccc2n1CC(=O)N1CC[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 257336494 YOSJUVHODWWWIH-BVZFJXPGSA-N 493.568 0.961 0 40 JCAB CSCC(=O)N1C[C@@H](NC(=O)NC(C)C)C[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O 4200850 FQAZAGYHAXHIGB-QEJZJMRPSA-N 455.606 0.301 0 40 JCAB biogenic,in-vitro COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(N(C)C)cc2)CC1 20465527 HRGOXYIJYXXYHW-WSOYEBOPSA-N 484.597 0.802 0 40 JCAB biogenic,in-vitro CC(C)(C)NC(=O)CN1CCN(C(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1 21842801 BNZVXFJWDVMLTP-NRFANRHFSA-N 487.601 0.030 0 40 JCAB CCCn1c(N)c(C(=O)CN2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)c(=O)[nH]c1=O 24215143 NMCSYSSRFBAVSS-FQEVSTJZSA-N 479.541 0.687 0 40 JCAB CCN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1nc2ccccc2c(=O)[nH]1 25764066 ZPUNCVNDTSBVJA-UHFFFAOYSA-N 489.536 0.889 0 40 JCAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCN(CC(=O)N(C)C)CC3)CC2)cc1 35338794 XLIQYJVGTNWQSM-UHFFFAOYSA-N 479.647 0.349 0 40 JCAB COc1ccc([C@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3N3[C@@H](c4ccc(OC)cc4)[C@H]4C(=O)N(C)C(=O)[C@@H]4N23)cc1 170620933 MAUSLCIJLGNLSL-LUDAKILFSA-N 490.516 0.999 0 40 JCAB CC(=O)N[C@H](CC(N)=O)C(=O)N1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 257237226 HFPZIVGIHJHCEK-LJQANCHMSA-N 458.559 0.897 0 40 JCAB CN(CCN(C)C(=O)CCn1nnc2ccccc2c1=O)C(=O)CCn1nnc2ccccc2c1=O 510952620 RXCNNOQPCPXCFG-UHFFFAOYSA-N 490.524 0.294 0 40 JCAB COc1ccccc1NC(=O)CNC(=O)CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 6232663 FJVUTZGVNQWPDB-HZVKZAKPSA-N 493.513 0.263 0 40 JCAB COCCOC(=O)c1c(C)n(S(=O)(=O)N(C)C)c2ccc(NS(=O)(=O)N(C)C)cc12 8753876 RMHMBZIJCVOFPK-UHFFFAOYSA-N 462.550 0.626 0 40 JCAB C[C@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 9518779 ZYNJJKYBJRQZME-HNNXBMFYSA-N 496.601 0.579 0 40 JCAB Cn1cnc2c1c(=O)n(CCCSc1ccc(S(=O)(=O)N3CCCC3)cn1)c(=O)n2C 9731585 NMDNAFKMFYGMIP-UHFFFAOYSA-N 464.573 0.796 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(Br)cnn3C)[C@@H]2SC1 13640299 YLDMMNITDADBBL-XPTSAGLGSA-N 459.278 0.098 0 40 JCAB COc1ccc(CN2CCN(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1OC 22800060 IKDXQVZBZGTKRM-LJQANCHMSA-N 451.589 1.000 0 40 JCAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23994838 ARPQOYCJYASLEZ-OAQYLSRUSA-N 478.615 0.819 0 40 JCAB C[C@@]1(NC(=O)COC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)CCS(=O)(=O)C1 32910583 GJOOCCQWTPUWLZ-VQIMIIECSA-N 458.558 0.466 0 40 JCAB CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)O 101256213 KITUNTLZXUHISK-PKLMLRRPSA-N 472.535 0.749 0 40 JCAB O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(C4CCNCC4)C[C@@H]13)CC[C@@H]2O 253404793 RJKGTDYTUDOANF-XHRGMSINSA-N 472.586 0.372 0 40 JCAB CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N1CCC[C@@H]1C(N)=O 3839091 CQOPCQBKNJNWST-UXLLHSPISA-N 469.514 0.895 0 40 JCAB biogenic,in-vitro CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccncc1 6545842 RQTHKEGOMFIKRY-RTYFKUQISA-N 464.503 0.340 0 40 JCAB CN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 8214609 HLIXOCXUWGDBNP-ZDUSSCGKSA-N 455.431 0.392 0 40 JCAB biogenic,in-vitro CNC(=O)[C@@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c2ccccc2O1 9952832 OXEHFPGABZYCOA-FDDCHVKYSA-N 450.451 0.756 0 40 JCAB Cc1ccc(NC(=O)COC(=O)CN2CCCCCC2=O)cc1S(=O)(=O)N1CCOCC1 11385289 FUEOBPAWLREXAE-UHFFFAOYSA-N 467.544 0.900 0 40 JCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 16492692 VOSQPGGCNWULOL-HOTGVXAUSA-N 463.512 0.693 0 40 JCAB COc1cccc(-c2nc(SCC(=O)N3CCOCC3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 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CCS(=O)(=O)c1ccc(O)c(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)c1 21399423 MGKGFBDVOWKMTD-UHFFFAOYSA-N 450.517 0.985 0 40 JCAB COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21 22610517 BUKBIIUGBLOKQQ-ZDUSSCGKSA-N 454.487 0.853 0 40 JCAB CCOC(=O)C1=C(COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)N[C@H]1C 23074917 KKNWIPGQFUXPDR-NSHDSACASA-N 465.459 0.504 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2nnc(COc3ccccc3)n2)CC1 25893512 UFAHLBGTGYWYRG-UHFFFAOYSA-N 461.504 0.390 0 40 JCAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 260886137 FJEHMVATQWCCKS-KRWDZBQOSA-N 489.616 0.264 0 40 JCAB CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OCCCNC1=O 643565116 BIWAJOUOIOGQMO-NZQKXSOJSA-N 495.580 0.969 0 40 JCAB O=c1c(-c2ccc3c(c2)OCCCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 4257542 IENZDLRFOZZESC-QJRASEFVSA-N 472.446 0.800 0 40 JCAB O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(NNc2ccccc2)c1NNc1ccccc1 4897403 GGTHPPLAVIJDAZ-MCNSXXNHSA-N 456.459 0.026 0 40 JCAB CCOC(=O)[C@H]1[C@H]2C(=O)[C@H]3[C@@H](C(=O)OCC)[C@@H](C(=O)OCC)[C@@H]3C(=O)[C@@H]2[C@H]1C(=O)OCC 5049698 LHCDFJWEJVZQMB-YELWJHFDSA-N 452.456 0.347 0 40 JCAB COc1ccc(CCn2c(C)c(C)n3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)cc1OC 9713078 SNQUYWIMHJLYIW-UHFFFAOYSA-N 454.487 0.511 0 40 JCAB O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cccs1 20464891 JHIBYHJLUBYRDU-LCLWPZTBSA-N 453.586 0.338 0 40 JCAB biogenic,in-vitro CCN(C(=O)COC(=O)[C@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21994596 XCNXRAXXDUDAPU-GOSISDBHSA-N 480.477 0.903 0 40 JCAB O=C(CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1)N1CCCC1 35338861 RICNYUWHYJUOEL-UHFFFAOYSA-N 485.006 0.741 0 40 JCAB COc1ccc(-c2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)nn2[C@H]2CCS(=O)(=O)C2)cc1 79480599 YBZMPSSMCYPMIG-GJZGRUSLSA-N 453.542 0.835 0 40 JCAB COc1ccc2cnn(CC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)c2c1OC 524729756 IOADIZOSWGBNRR-AEFFLSMTSA-N 479.537 0.811 0 40 JCAB biogenic CC(C)NCCOc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O 2037879625 HUIBHGRRWYKODU-PMACEKPBSA-N 457.527 0.966 0 40 JCAB COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)Nc3ccc(C)cc3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1 3840125 FDLPPKXRWKMGPQ-CIAFKFPVSA-N 482.537 0.758 0 40 JCAB biogenic,in-vitro CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)CC1 5360107 ROHPMGMNCCSHEY-OAHLLOKOSA-N 462.938 0.279 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 14246216 UNQCYKXZWGTPSE-FUHWJXTLSA-N 486.612 0.973 0 40 JCAB Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1 20638922 ZJSOKZNTPSEGOH-IBGZPJMESA-N 467.526 0.702 0 40 JCAB CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O 32682567 KHWFEQBDYJRYFO-UHFFFAOYSA-N 461.519 0.885 0 40 JCAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@H]4C2=O)cc1 101432835 MJJUIBIAKDGWHS-YOEKFXIASA-N 454.527 0.770 0 40 JCAB COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 216303062 VGIDATFBPQRTDJ-BFUACXKISA-N 497.453 0.428 0 40 JCAB CN1CCN(CCCNC(=O)COc2c3c(c(Br)c4c2C(=O)N(C)CC4)OCO3)CC1 1547139595 VCXYLCORVQQJFX-UHFFFAOYSA-N 497.390 0.938 0 40 JCAB biogenic NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 3217641 NQQSWRNTQZUDNN-BJMVGYQFSA-N 479.580 0.727 0 40 JCAB Cc1cc(CC([C@@H]2C(=O)NC(=O)N(C)C2=O)[C@@H]2C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccncc1 9265167 BXDZZUPSAWHCKP-IAGOWNOFSA-N 480.481 0.297 0 40 JCAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)NCC(F)(F)F 9511189 DVESBBCEFYLRJX-HNNXBMFYSA-N 454.423 0.982 0 40 JCAB CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C[C@@H]1COc2ccccc2O1 9639150 YCLXBFFDDJCKLT-QGZVFWFLSA-N 465.510 0.902 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c1 12811126 NOHFNKUIBPDDNM-UHFFFAOYSA-N 454.530 0.859 0 40 JCAB NC(=O)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12861432 KSMOLGXTFQGBIP-UHFFFAOYSA-N 475.523 0.859 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC2)cc1 12863850 HQGBPGSGOKBHKG-UXPWSPDFSA-N 497.614 0.877 0 40 JCAB biogenic CCOC(=O)[C@]1(C)C=C(Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1c1ccc(S(N)(=O)=O)cc1 15188192 BNISMYVHEJMBAK-FQEVSTJZSA-N 494.551 0.646 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 35334219 MKLOEFHABKHHIW-UHFFFAOYSA-N 464.588 0.396 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCCN)cc3)CC2)OC[C@@H]1n1ccc(N)nc1=O 257301046 RWTSAWBOLAHFTL-CVDCTZTESA-N 471.558 0.941 0 40 JCAB CC(C)[C@H]1NC(=O)C[C@@H](C(=O)N2CCCN(C)CC2)NC(=O)c2ccccc2OCCN(C)C1=O 643565206 DJSQUJXYJFHOAK-SIKLNZKXSA-N 487.601 0.331 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccnn2C(C)C)CCCCOC[C@H](O)[C@@H]1O 643584843 LAIVEWLXXWESGC-ACRUOGEOSA-N 454.568 0.692 0 40 JCAB O=C(CCn1ccnc1)N1CCCOc2ccccc2CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1 1615154863 IRGJSTYZCUSTEB-OVSMBABESA-N 491.585 0.367 0 40 JCAB O=c1c(-c2ccc3c(c2)OCCCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12 4257540 IENZDLRFOZZESC-ISQZKQDNSA-N 472.446 0.800 0 40 JCAB CCn1cnc2c1c(=O)n(CC(=O)NN1C(=O)N[C@@](C)(CC)C1=O)c(=O)n2Cc1ccccc1 12548063 SWSOZLRJYDRMGZ-QFIPXVFZSA-N 467.486 0.180 0 40 JCAB CCOC(=O)/C=c1\s/c(=C\c2ccccc2OC(F)(F)F)c(=O)n1CC(=O)N1CCOCC1 12819038 XBPJVJKOVNKSCF-UOEITARKSA-N 486.468 0.840 0 40 JCAB COc1cc(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1OCC(=O)N1CCOCC1 13071338 YDFKQRFUDJZIHW-HOTGVXAUSA-N 450.488 0.725 0 40 JCAB CC(C)C[C@H](NC(=O)/C=C/c1ccco1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O 36532667 ZLFQNOJSYZSINX-LAKBCIQWSA-N 476.530 0.520 0 40 JCAB in-vitro CC1(C)CN=C(N2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)S1 585290957 HSESEJMVYXPMIQ-XLIONFOSSA-N 454.618 0.282 0 40 JCAB CCN1CCC[C@H]1CNC(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643566058 OOIQGAGFDKPDAI-LNLFQRSKSA-N 473.574 0.131 0 40 JCAB CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1 4692142 UOVCYSVLSRDMIY-TUFLPTIASA-N 481.454 0.915 0 40 JCAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCCN1C(=O)c2ccccc2S1(=O)=O 8724038 CHRCQEOYMSSJAS-UHFFFAOYSA-N 477.520 0.893 0 40 JCAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C 8825818 GOWSROCIKMEXFB-UHFFFAOYSA-N 466.420 0.728 0 40 JCAB COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4no[n+]([O-])c4c3)cc2)ncn1 13688916 VKMIOGZSUSDHDV-UHFFFAOYSA-N 478.468 0.861 0 40 JCAB O=C(Cn1nnn(-c2cccs2)c1=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 22134428 GUUDKFVNIDHOAO-UHFFFAOYSA-N 465.513 0.255 0 40 JCAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1 35052897 NLQCFUUQXJHDPI-UNJWAJPSSA-N 467.427 0.420 0 40 JCAB O=C(CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)N1CCOCC1 35307912 LMMZUZRNTZLKKU-QGZVFWFLSA-N 470.617 0.152 0 40 JCAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(S(=O)(=O)c3c(C)noc3C)CC1)n2C 62579977 ICATXWZVTCHDDJ-UHFFFAOYSA-N 479.563 0.335 0 40 JCAB CC1=C2[C@@H](O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC3 95914324 USHSVQJEZJGRFF-CPHRPWCNSA-N 494.581 0.713 0 40 JCAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102337483 BGMNUSBVWGUKTC-HOTGVXAUSA-N 463.512 0.606 0 40 JCAB C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC(=O)O 9356742 BUWYQOJXFJIGEQ-DJJJIMSYSA-N 477.477 0.660 0 40 JCAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)CC1 10096168 WLGUJGHDVSZQTO-UHFFFAOYSA-N 469.545 0.012 0 40 JCAB CC(=O)N[C@H]1[C@H](Oc2ccccc2C(=O)O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12080323 YWHNVIHLNZLULL-HMPZBHLVSA-N 467.427 0.420 0 40 JCAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 12140289 FDXROMATGSLYPJ-MRXNPFEDSA-N 453.542 0.926 0 40 JCAB CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 12634965 FIZITQJZDHITEO-UHFFFAOYSA-N 493.586 0.997 0 40 JCAB Cc1cc(C)n2ncc(C(=O)N3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)c2n1 24745800 RHDGQTVZFAVCSP-UHFFFAOYSA-N 485.570 0.724 0 40 JCAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 36735416 WOOYYWOYXNJTGF-UHFFFAOYSA-N 456.513 0.814 0 40 JCAB COc1c(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O 238784064 QXIPXNZUEQYPLZ-AGLNEOCTSA-N 460.391 0.445 0 40 JCAB COc1cccc2c1C(=O)OCc1cc(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1O2 2332243353 JWOCFOOTLFJJGN-VBGUPWIQSA-N 478.406 0.035 0 40 JCAB O=C(Cn1cnc2sccc2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9349272 SICKACMBFMAYSS-UHFFFAOYSA-N 476.536 0.762 0 40 JCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600440 UWTZZPITOPHRHI-GOSISDBHSA-N 483.449 0.473 0 40 JCAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 12080732 FIIMCGNDRGYQNK-FQEVSTJZSA-N 455.467 0.698 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCOCCOCCOCCOCCOCC2)cc1 39988406 UEQQRUUVHHYIQS-FQEVSTJZSA-N 488.603 0.587 0 40 JCAB NC(=O)C1CCN(c2nc(N3CCN(CCO)CC3)nc3c2cnn3-c2ccc(F)cc2)CC1 40267555 SFDUUUOXZZUOAT-UHFFFAOYSA-N 468.537 0.771 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)n(C)c1=O 3333167 LOTDFIXHJASZPI-UHFFFAOYSA-N 498.945 0.534 0 40 JCAB CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O 13041155 XVHOEWQROTVTIP-UHFFFAOYSA-N 479.559 0.607 0 40 JCAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968753 QYBRQEWQFOTARW-YVMWEGPTSA-N 476.489 0.774 0 40 JCAB biogenic COc1ccc(CC[C@H]2Cc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C(=O)O2)cc1 31417663 GTNBYGORCDLAFG-KAJSMZSISA-N 476.478 0.294 0 40 JCAB biogenic,in-vitro CNc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc2)CC1 31794957 COOLTQKJFAQLAT-HNNXBMFYSA-N 486.533 0.447 0 40 JCAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)N1CCNC1=O 8965869 PCFFUXNVEYHNSW-UHFFFAOYSA-N 453.502 0.401 0 40 JCAB C[C@]1(CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)NC(=O)NC1=O 12792086 VILLVNBXWDGAGF-JOCHJYFZSA-N 459.572 0.757 0 40 JCAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 15911793 ZSSKKMIGOSNOMU-UHFFFAOYSA-N 469.541 0.706 0 40 JCAB CN(C)S(=O)(=O)c1cccc(COC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 22357434 KUHOAXMSWOYTAB-AWEZNQCLSA-N 457.530 0.146 0 40 JCAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1 35747034 VQMRHSMETQFSSC-SFHVURJKSA-N 453.499 0.393 0 40 JCAB CC1=NN(CCN2CCN(c3ccc(F)cc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 56979786 DZWZDLMUDUTPFQ-UHFFFAOYSA-N 454.510 0.591 0 40 JCAB COc1cc(O)ccc1O[C@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O 95933384 ZPJXHZWSVVTKED-KQDNOMNESA-N 482.438 0.167 0 40 JCAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)NC1CCCC1 96307676 SHDFBLKPSSIPSG-UHFFFAOYSA-N 457.575 0.774 0 40 JCAB Cn1c2c(c(=O)n(C)c1=O)C[C@@]1(CCCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC1)O2 2037880165 MAMFRXMFMFAQRA-QHCPKHFHSA-N 487.557 0.415 0 40 JCAB CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1 9280837 HZJROAKXRAQFLM-UHFFFAOYSA-N 496.601 0.344 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)c(C)c1 9577044 TXUWRWLTAHAYHZ-FQEVSTJZSA-N 494.614 0.594 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1 14229961 YKXMVOIZZQIWAA-KRWDZBQOSA-N 467.569 0.764 0 40 JCAB Cn1cccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccccc1I 15042528 NQZRRGGZBZZGOH-UHFFFAOYSA-N 469.235 0.859 0 40 JCAB Cn1cc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17149073 YGXSOTVKACOWCH-UHFFFAOYSA-N 464.526 0.292 0 40 JCAB CS(=O)(=O)N1CCN(C(=O)COc2ccc(CCO)cc2-n2nc3ccccc3n2)CC1 24372188 WXMXGFMSEJRWHJ-UHFFFAOYSA-N 459.528 0.438 0 40 JCAB O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C1=O 225393660 IZGZYLNXWGUMGK-APWZRJJASA-N 462.497 0.336 0 40 JCAB biogenic,in-vitro COC(=O)[C@H](NC(=O)C1=C[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1)C(C)C 3838482 WGPWXOHTOVKFDC-QBPKDAKJSA-N 494.488 0.718 0 40 JCAB biogenic,in-vitro CCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1 12983941 PDWQBYHAPFWWEK-SFHVURJKSA-N 466.604 0.707 0 40 JCAB Cc1ccc(-n2nnnc2SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1C 24002285 KFVUWCRWXQGVNL-KRWDZBQOSA-N 450.590 0.703 0 40 JCAB CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2cnn(-c3ccc(O)nn3)c2C)CC1 524359789 MTMYQDILCZMNPO-UHFFFAOYSA-N 457.516 0.547 0 40 JCAB COC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643566097 PAROLFISFZKMJQ-BQFCYCMXSA-N 460.531 0.168 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccncc1 6545905 IKRONQPTJBUHJY-VZVUQDNOSA-N 478.530 0.730 0 40 JCAB CCN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9986492 OMHKCBLKJAKKON-UHFFFAOYSA-N 476.493 0.857 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)NC[C@H]2CCCO2)CC3)cc1 12342423 CGVUIKVVFPAURT-QGZVFWFLSA-N 451.545 0.630 0 40 JCAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 13063541 SPNYPCTYHZHQNC-OAQYLSRUSA-N 488.566 0.860 0 40 JCAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968258 RFEYWZJTNQNLBB-LJZUKVSMSA-N 476.489 0.828 0 40 JCAB biogenic NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 22012910 UHUSZMJHKORHGN-UHFFFAOYSA-N 482.559 0.369 0 40 JCAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCN(CC(=O)N(C)C)CC1 35307585 RZFNIWHESVOZOV-UHFFFAOYSA-N 465.624 0.525 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2nc3ccccc3o2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245225711 GTAOARWQIVTGDK-DEPCRRQNSA-N 464.427 0.863 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n(C)c1=O 9378267 ZFJOCBYFTCBXFQ-UHFFFAOYSA-N 468.470 0.040 0 40 JCAB CC(=O)N1CCN2c3ccc(NC(=O)CCC(=O)O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 9488144 BOUTZDAYJSGFDC-KRWDZBQOSA-N 485.497 0.120 0 40 JCAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9497669 GIYARTOOZRLTIH-NRFANRHFSA-N 490.563 0.811 0 40 JCAB C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9787585 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COc1ccc(N(CC(=O)N[C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8895014 DRGREUWNSVNLQO-HNNXBMFYSA-N 496.563 0.965 0 40 JCAB C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9454286 YMCBTEBACVDAPG-ZBFHGGJFSA-N 482.588 0.992 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3=CN4CCS(=O)(=O)N=C4C=C3)CC2)cc1 11001582 UDOHHTYYXCQTCG-UHFFFAOYSA-N 464.569 0.716 0 40 JCAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 13120796 BUHFUGBVIXKRIJ-AWEZNQCLSA-N 498.608 0.917 0 40 JCAB CCOC(=O)[C@H]1CCCN(C(=O)CN(C)Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)C1 95952834 CRHIWEILULLNFO-HNNXBMFYSA-N 464.548 0.299 0 40 JCAB CC(=O)OC[C@@H]1O[C@H](NC(=S)NCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 252632634 VVSYQGBORQWETA-FCMAGTKHSA-N 496.538 0.734 0 40 JCAB Cc1cn([C@@H]2CN(C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)CC[C@@]2(C)O)c(O)nc1=O 257201394 AHMZRFHRRFMCNE-WZONZLPQSA-N 455.515 0.605 0 40 JCAB COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1I 408590172 GMDPFPOQLHBQOY-BJMVGYQFSA-N 460.180 0.820 0 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CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(I)nc32)[C@H]2OC(C)(C)O[C@H]21 83429497 SRBUDLXECXRPCA-ZZIUEJKTSA-N 474.259 0.567 0 40 JCAB in-vitro Cc1cc(C)c(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1C 575422053 KPKPYDMDKXCOJJ-CVEARBPZSA-N 450.604 0.481 0 40 JCAB CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2 643575722 MWAWPTKBUZWPKT-UHFFFAOYSA-N 496.630 0.670 0 40 JCAB CCOC(=O)[C@H]1[C@H]2C(=O)[C@H]3[C@@H](C(=O)OCC)[C@@H](C(=O)OCC)[C@@H]3C(=O)[C@H]2[C@H]1C(=O)OCC 5049701 LHCDFJWEJVZQMB-OQKXLLOCSA-N 452.456 0.347 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)n(C)c1=O 9669781 JHQVPVSRNZUMQC-UHFFFAOYSA-N 455.500 0.519 0 40 JCAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 12746102 QYOHYLCHRVGQSB-QFIPXVFZSA-N 478.469 0.007 0 40 JCAB COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)nc(N)c32)cc(OC)c1OC 19974069 JBBKDMKHHAJIMB-GFCCVEGCSA-N 458.475 0.986 0 40 JCAB Cc1cccc(OC[C@H](O)Cn2c(NCCCN3CCOCC3)nc3c2c(O)nc(=O)n3C)c1 20502526 PVSXSXVIOFDOIQ-QGZVFWFLSA-N 472.546 0.718 0 40 JCAB CN(C)C(=O)[C@H]1CN(C(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c2ccccc2O1 21677474 NRKWLVCIRCZZKY-AZUAARDMSA-N 499.545 0.968 0 40 JCAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2C1=O 3317929 BCZKMBBMUCVPQV-UHFFFAOYSA-N 456.455 0.348 0 40 JCAB COc1ccc(C=NN2CN([C@@H](C)C(=O)O)P(N(CCO)CCO)NC2=N)cc1OC 5618925 JTAMQRCOGMZAPN-ZMGDOUPYSA-N 456.440 0.124 0 40 JCAB CCn1cnc2c1c(=O)n(CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 8725476 RNIGPCKJRRABJC-NRFANRHFSA-N 459.528 0.121 0 40 JCAB Cn1c(=O)c(C(=O)COC(=O)Cn2c(=O)oc3ccccc32)c(N)n(Cc2ccccc2)c1=O 9633951 KESWQEQFOWNNNC-UHFFFAOYSA-N 464.434 0.512 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 12140195 ZYFPLWSBYGUZEH-FQEVSTJZSA-N 475.523 0.893 0 40 JCAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12925524 KXUXXXFIYQJKRQ-IEBWSBKVSA-N 466.535 0.481 0 40 JCAB CCOC(=O)Cc1csc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccccc2)n1 32074409 SAAUZSKZQKGDRM-OAHLLOKOSA-N 466.541 0.767 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2ccnn2C(C)C)CCCCOC[C@H](O)[C@@H]1O 643585278 VELPUTHUWWQBKT-JTAQYXEDSA-N 483.610 0.490 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 13102709 MMWNHOFFXFEIRB-UHFFFAOYSA-N 488.522 0.902 0 40 JCAB CN(C)N[C@H]1O[C@@H]([C@@H](O)S(=O)(=O)O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O 19170591 VCEYKAQWNFGJOI-BPIQYHPVSA-N 482.555 0.515 0 40 JCAB C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 103012496 HDJCUHTXLWMGAP-VLFLLPOHSA-N 488.544 0.880 0 40 JCAB CC(C)n1cnc2cc(C(=O)N3C[C@H](O)[C@@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)C3)ccc21 257294233 QTDJEYFGWKXOGR-IRXDYDNUSA-N 451.487 0.422 0 40 JCAB COCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@](O)(COc2ccc(F)c(F)c2)C1 585282409 JOCNYTLIUXJNKC-OAQYLSRUSA-N 491.557 0.289 0 40 JCAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@H](C(=O)OC)C(C)C)CC3)nc21 1848676 IRXHBEXEBUHLNO-HNNXBMFYSA-N 476.559 0.704 0 40 JCAB CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 8740247 GWCQPUMHZWNQBC-HCSYDALLSA-N 486.477 0.919 0 40 JCAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1nnc2ccccn12 13108031 JFFJEXVVPCEXBJ-UHFFFAOYSA-N 456.528 0.659 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Br)cnn3C)[C@@H]2SC1 13640303 YLDMMNITDADBBL-OTYXRUKQSA-N 459.278 0.098 0 40 JCAB COC(=O)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)CCl 25667732 QMNQUIKZKYBZII-NFAWXSAZSA-N 455.895 0.662 0 40 JCAB CCOC(=O)C1=C(COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)N[C@H]1C 32957419 SEGSULONSIOKNK-LBPRGKRZSA-N 482.515 0.327 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N1CCOCC1 34891203 WVQBUSISBFUHJP-JASSCNTNSA-N 468.478 0.542 0 40 JCAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 102895767 WICAJCQGFLSVRD-HDICACEKSA-N 489.550 0.632 0 40 JCAB O=C(NCc1ccco1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9576907 HNCPDXPUIVLZRS-GOSISDBHSA-N 465.484 0.221 0 40 JCAB CN1[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O 12129809 CWSSAGBEFHLUEI-DLBZAZTESA-N 450.492 0.983 0 40 JCAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14142388 VKFVMCRWZCILJT-OAHLLOKOSA-N 461.993 0.726 0 40 JCAB C[C@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 15972849 QZJXOAXJLCTDBY-DHFXULIXSA-N 464.316 0.729 0 40 JCAB CN1CCN([C@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 22797224 IDBJSJWKSXWTKD-GOSISDBHSA-N 468.510 0.865 0 40 JCAB Cc1ccc(NC(=O)COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1 9546016 CWBRKWGIHDVXDH-IIBYNOLFSA-N 497.595 0.952 0 40 JCAB NC(=O)C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12888829 PWLQAWARDCIIRY-QZTJIDSGSA-N 463.450 0.400 0 40 JCAB biogenic COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc2c1 25104663 KDAWQIWBOVMDAQ-LSDHHAIUSA-N 495.579 0.758 0 40 JCAB C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2cnn(-c3ccc(O)nn3)c2C(F)(F)F)CC1 40068154 YVRCXWIPVWIEMS-LLVKDONJSA-N 453.425 0.812 0 40 JCAB CN(C)c1cc(N2CCC[C@@](O)(CNCc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1 257216325 CTZVOYCQBHQYQR-RUZDIDTESA-N 484.601 0.901 0 40 JCAB COc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(C(=O)c4cc(C(C)=O)[nH]n4)CC2)C3)cc1 585105969 IOLXDTAKBAGVNV-UHFFFAOYSA-N 478.509 0.866 0 40 JCAB O=C(NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1 3016179 LRHVWNYDGDFMCK-IBGZPJMESA-N 467.544 0.760 0 40 JCAB COc1cc(SC)ccc1C(=O)N[C@@H]1C=C(C(=O)N[C@H](Cc2ccccc2)C(N)=O)C[C@@H](O)[C@@H]1O 3840089 WHPXEEIFARAVML-NXLVEIQXSA-N 499.589 0.780 0 40 JCAB biogenic,in-vitro CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 9634523 WTPIYRQRVBPZLP-SXSDINLZSA-N 478.527 0.007 0 40 JCAB CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)CC1 10385783 XZWHTXFRJCOROM-MRXNPFEDSA-N 472.546 0.024 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)CC1 20803030 KRGWRQIQEPHIBD-GOSISDBHSA-N 461.519 0.125 0 40 JCAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21 22610466 ATUPLQPFWLODSE-CYBMUJFWSA-N 454.487 0.935 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(S(N)(=O)=O)c3)CC2)cc1 23025127 CPWKCBQTXPCPRL-UHFFFAOYSA-N 473.598 0.728 0 40 JCAB COc1cccc(N2CCC(O)(CN3CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C3)CC2)c1 585284619 UCBXEWBBVLDUDW-SFHVURJKSA-N 468.620 0.308 0 40 JCAB COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 604405071 VIMXRJUNZARRTH-UWVAXJGDSA-N 479.537 0.907 0 40 JCAB biogenic O=C(c1cnn2ccccc12)N1CCC2(CC1)O[C@H](C(=O)N1CCOCC1)Cn1ccnc12 2055714597 KUDMAIBYXPIHCW-IBGZPJMESA-N 450.499 0.920 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](Sc2ncc3cnccn23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5013166 YWESPRYTYRHFHP-GFEQUFNTSA-N 481.483 0.905 0 40 JCAB CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2CCCCS2(=O)=O)ccc1OC 12016140 OKUDKAOYIGIADE-HNNXBMFYSA-N 466.603 0.823 0 40 JCAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23882026 IDRFDAHVAUYEKR-AWEZNQCLSA-N 486.579 0.527 0 40 JCAB COc1ccc(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)cc1S(=O)(=O)N1CCOCC1 32934744 INGNOZRZDXFVJI-UHFFFAOYSA-N 480.587 0.189 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)N2CCC(c3nnc(-c4ccco4)s3)CC2)n(C)c1=O 77177552 GNVMPZNQVTZTCU-UHFFFAOYSA-N 455.500 0.951 0 40 JCAB CS(=O)(=O)Nc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224452492 WOGCQCVPIZSUII-UHFFFAOYSA-N 483.568 0.888 0 40 JCAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N3CCOCC3)c3ccccc32)C[C@H](C)O1 10459832 PXVJJULDZLGXKE-IRXDYDNUSA-N 463.556 0.910 0 40 JCAB C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(N(C)C)cc1 12597964 NWRSWTIUURMCDD-CZUORRHYSA-N 450.517 0.788 0 40 JCAB CC(=O)N[C@H]1[C@@H](n2c(=O)oc3ccc(C)cc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 12939004 ADPGYBYHERESMD-ADAARDCZSA-N 478.454 0.732 0 40 JCAB COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1S(=O)(=O)NC1CCCC1 14117214 GRZWLCJJSLDYEE-UHFFFAOYSA-N 494.614 0.533 0 40 JCAB C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 14251357 JBKADVDVLNYQCK-INIZCTEOSA-N 467.592 0.302 0 40 JCAB CC(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2n1 22046320 OVXYEIBYTBNNFE-ABYLEIOUSA-N 469.838 0.762 0 40 JCAB in-vitro C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O 25052833 ILJLURTXPJSZGY-ZHRRBRCNSA-N 463.454 0.386 0 40 JCAB O=C(Cc1cccc(-c2nn3c(CC(=O)N4CCOCC4)nnc3s2)c1)N1CCOCC1 41127021 ULPUCPRFNRISLO-UHFFFAOYSA-N 456.528 0.655 0 40 JCAB COCCNC(=O)[C@@H]1CC[C@H](C)N(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)C1 48300297 VOLPFIFKWACRCA-UONOGXRCSA-N 456.517 0.812 0 40 JCAB COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 242464106 DWDIISAYNDWVDF-QMCAAQAGSA-N 481.454 0.543 0 40 JCAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O 408549793 ZCKGJASXKPPWKL-BJMVGYQFSA-N 460.180 0.820 0 40 JCAB Cn1cccc1C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1 643551824 YESUVEIYYJMQGJ-BHDDXSALSA-N 477.533 0.642 0 40 JCAB COC(=O)c1cc(Br)c(S(=O)(=O)N2CC(=O)N(C)C[C@@H]2C(=O)OC)s1 1561991175 BSBSAZQRHJKFRZ-MRVPVSSYSA-N 455.308 0.302 0 40 JCAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 9119870 OBNZVLAZSIOGID-OAHLLOKOSA-N 468.557 0.575 0 40 JCAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12849644 ZIIKLRWJPMILNF-CYBMUJFWSA-N 498.608 0.512 0 40 JCAB CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13689260 MNDDPDCVMGCGRF-ZDUSSCGKSA-N 450.560 0.197 0 40 JCAB CCCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1=O 14234450 AQHCJCOQIYVBLU-UHFFFAOYSA-N 473.349 0.914 0 40 JCAB Cc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)N2CCOCC2)o1 25399376 UDKUXTBZOWEUEK-IBGZPJMESA-N 466.560 0.751 0 40 JCAB CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)N[C@@H]1C 32910166 DOBRAOYBIDFKHQ-CYBMUJFWSA-N 497.526 0.391 0 40 JCAB C[C@]1(O)C[C@@H](O)CN(C(=O)c2ccc(OCCCN)cc2)C[C@@H]1n1cnc2c(N)ncnc21 257315261 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CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1n1c(=O)oc2ccc(C)cc21 36412969 ADPGYBYHERESMD-XKRYSZRTSA-N 478.454 0.732 0 40 JCAB CCCN1[C@H]2OC3O[C@H]4[C@@H](OC3O[C@H]2N(CCC)S1(=O)=O)N(CCC)S(=O)(=O)N4CCC 3671317 LUAZQEDITOXMFD-OLQSNFDLSA-N 498.624 0.401 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2OC)cc1 9576561 MNXRWSUVNJUFRU-FQEVSTJZSA-N 477.539 0.874 0 40 JCAB O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9584960 MRKJPGVCWOUIMX-UHFFFAOYSA-N 472.479 0.740 0 40 JCAB CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 13102220 YFVYJGFLUPBBGF-UHFFFAOYSA-N 492.554 0.691 0 40 JCAB O=S(=O)(c1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)nc1)N1CCOCC1 22317979 QCDKXLAUDQLDDF-UHFFFAOYSA-N 473.621 0.345 0 40 JCAB C[C@@H](CNC(=O)c1cc(S(=O)(=O)NC[C@@H](C)CN2CCCC2=O)c[nH]1)CN1CCCC1=O 57993601 DRJQNKQQNKIRAV-JKSUJKDBSA-N 467.592 0.540 0 40 JCAB CCC(=O)N1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)CC1 58227484 ORMOOOFCSFDYRR-UHFFFAOYSA-N 478.615 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0 40 JCAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2)cc1 1357762 QKOBFJLIOFEHOZ-HNNXBMFYSA-N 465.619 0.516 0 40 JCAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2cccs2)CC1 20465533 WLICAPZSKVTMOX-YXYSEUPNSA-N 483.612 0.346 0 40 JCAB biogenic,in-vitro O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCC(O)CC1)OCO3 57595084 VLCCWJPOQPZIAC-MGPUTAFESA-N 454.487 0.968 0 40 JCAB COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 242688122 VGIDATFBPQRTDJ-JXDTVZCFSA-N 497.453 0.428 0 40 JCAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)NCCOc2ccccc2C(=O)N1 643562654 XBIHYNRIOCLSNX-LPHOPBHVSA-N 452.511 0.813 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 6073897 AKVNMGYKMZDLSO-SGCGGLILSA-N 465.455 0.428 0 40 JCAB C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(N)=O 9544782 LCDPSRGIEHOPFU-LBPRGKRZSA-N 475.552 0.962 0 40 JCAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CCn1cncn1 11564309 RCYIYMZWCGIFSY-UHFFFAOYSA-N 470.939 0.440 0 40 JCAB Cc1ccc2c(c1)[C@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15968430 UBKPUCLUAMBWBG-IJUKNHKESA-N 476.489 0.910 0 40 JCAB biogenic NS(=O)(=O)c1cc(C(=O)OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cs1 18388844 WWVIWOJKDZENPJ-ZDUSSCGKSA-N 450.560 0.511 0 40 JCAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(CCN3CCCC3)CC2)cc1 23249329 JQZBVYWUWIYUTQ-UHFFFAOYSA-N 458.592 0.795 0 40 JCAB COc1c(C)c2c(c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 35645512 BYFGTSAYQQIUCN-LCUJWKTQSA-N 496.465 0.299 0 40 JCAB OCCNc1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 65739899 LGCKSSCCUCOTIW-UHFFFAOYSA-N 460.583 0.596 0 40 JCAB in-vitro CC(=O)c1ccc(NC(=O)N[C@@H]2C=C(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)C[C@@H](O)[C@@H]2O)cc1 3838475 OYGCPGTWMNZURX-KAOXLYBCSA-N 492.532 0.870 0 40 JCAB biogenic,in-vitro Cn1nc(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2c1=O 24840583 DPLCUYBNPXJZFP-UHFFFAOYSA-N 456.524 0.813 0 40 JCAB C[C@@]1(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCS(=O)(=O)C1 36384686 FQAULCTUSKSNOU-HXUWFJFHSA-N 455.602 0.175 0 40 JCAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)c1 48273001 WTCLSBCEZAFTBX-FQEVSTJZSA-N 478.615 0.317 0 40 JCAB CC1(C)[C@@](C)(n2cnc3c(N)ncnc32)O[C@](C)([C@H](CO)[P@](=O)(O)OP(=O)(O)O)[C@]1(C)O 102244521 JCHCVTVUUYNYLI-VBIBSDQJSA-N 495.366 0.303 0 40 JCAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCc1ccccn1 9519510 UTSGZUHZTCSYNU-SFHVURJKSA-N 450.492 0.699 0 40 JCAB Cc1cc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1Br 9730437 UEMNUKFPTZHDGT-UHFFFAOYSA-N 464.276 0.687 0 40 JCAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 13138113 KDMVMLBHBBHKRL-CYBMUJFWSA-N 468.582 0.708 0 40 JCAB COC(=O)Cn1c(=O)c2c3c(sc2n(CC(=O)N2CCOCC2)c1=O)COC(C)(C)C3 13608636 XOPHPSGBNJODHB-UHFFFAOYSA-N 451.501 0.108 0 40 JCAB Cc1sc2nc(CN3CCN(CC(=O)N[C@]4(C)CCS(=O)(=O)C4)CC3)[nH]c(=O)c2c1C 22056591 XSXPYFYWKHFWFL-HXUWFJFHSA-N 467.617 0.412 0 40 JCAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1 575421196 IKUKYUJGXJBLGD-RBUKOAKNSA-N 453.542 0.693 0 40 JCAB CCC(CC)NC(=O)COC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O 13031807 NCRAENTZPBJABE-UHFFFAOYSA-N 485.541 0.902 0 40 JCAB Cc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)cc1Cl 13144725 FTBJSGFGEYXEHS-SXKNGAHQSA-N 498.978 0.460 0 40 JCAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCCN3CCOCC3)[C@H]4C2=O)cc1 15905470 MJJUIBIAKDGWHS-MDAIXWLXSA-N 454.527 0.770 0 40 JCAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968259 RFEYWZJTNQNLBB-SJFBNKFASA-N 476.489 0.828 0 40 JCAB biogenic O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12140230 YKJPEUKQEHZHKD-OAQYLSRUSA-N 489.550 0.670 0 40 JCAB Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1 12501708 OAKPWEUQDVLTCN-RQJHMYQMSA-N 475.184 0.429 0 40 JCAB in-vitro C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)C1=O 12993670 WBRCKEDVBVAMCU-DEOSSOPVSA-N 477.477 0.952 0 40 JCAB Cc1ccc(S(=O)(=O)NC(=O)NCCN(CCO)C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 16310184 NNPRUUVJAMOXAO-UHFFFAOYSA-N 498.583 0.684 0 40 JCAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)c1 24859321 UZCRCQBZQLNZFT-UHFFFAOYSA-N 460.512 0.526 0 40 JCAB CN1[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(CO)o1 35442489 SHRSMPBPXQSJOY-SWHJIRTISA-N 496.612 0.669 0 40 JCAB biogenic,in-vitro CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 102262756 VDIQJQLZZKLDAJ-CQSZACIVSA-N 486.543 0.069 0 40 JCAB COc1ccc(NC(=O)NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4nccn4C)O[C@@H]3[C@@H]2O)cc1 225520929 NTMOUMVJOLPLEW-RMEVAOCFSA-N 459.503 0.543 0 40 JCAB biogenic,in-vitro CC(C)C(=O)N[C@@H]1C[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)O[C@@H]2CCC[C@@H]12 257306661 SVGDRELISLFWHK-XMWQCTKKSA-N 465.543 0.636 0 40 JCAB NC(=O)[C@@H]1CCCN(Cc2cccc(CNC(=O)N3CCN(C(=O)CN4CCCC4)CC3)c2)C1 557607227 RCUBYINLJBJTFY-JOCHJYFZSA-N 470.618 0.834 0 40 JCAB O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12)N1CCOCC1 4147837 ORFQAIABYKAMIN-INDMIFKZSA-N 468.474 0.400 0 40 JCAB biogenic,in-vitro COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)C2)cc1 8693894 LKWSPXNHJGPFHF-DZGCQCFKSA-N 459.546 0.569 0 40 JCAB CC(C)[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)N[C@@H](C(=O)O)C(C)C 9033646 KITUNTLZXUHISK-KCBZBRIFSA-N 472.535 0.749 0 40 JCAB biogenic CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1cccc(C)c1 9308602 UUXHEVNUGOPKLU-QGZVFWFLSA-N 458.563 0.936 0 40 JCAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600452 NUNOSATXKUWURG-SFHVURJKSA-N 469.466 0.753 0 40 JCAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(S(N)(=O)=O)ccc1F)n2CC 12544456 RDIGLMKJSDTPGQ-UHFFFAOYSA-N 467.479 0.850 0 40 JCAB Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1S(=O)(=O)N1CCOCC1 13132847 QCASGRGJAAHVIC-UHFFFAOYSA-N 452.562 0.929 0 40 JCAB O=C(O)c1ccc2c(c1)S(=O)(=O)N(CCN1C(=O)c3ccc(C(=O)O)cc3S1(=O)=O)C2=O 16431082 KYYKGEMTZCZDNT-UHFFFAOYSA-N 480.432 0.072 0 40 JCAB COc1cc(Br)c(CC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC 17894202 JWWVSFWKCQTVIP-LLVKDONJSA-N 450.307 0.855 0 40 JCAB COCCCNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643565549 JCVLEGNTXMIPLN-RBUKOAKNSA-N 476.574 0.710 0 40 JCAB CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1 6194864 RUVSGHVATLDLJQ-UHFFFAOYSA-N 459.528 0.562 0 40 JCAB CC(=O)Nc1nnc(S(=O)(=O)N[C@]2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)s1 12364477 LXHLGKRZGPKBAW-GFCCVEGCSA-N 456.428 0.528 0 40 JCAB CC(C)CN(C(=O)COC(=O)c1ccn(C)c(=O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32936267 JLHCNAWHHMLXIA-UHFFFAOYSA-N 481.509 0.712 0 40 JCAB Cn1c(=O)c2ncn(CC(=O)N3CCCC[C@H]3CCNC(=O)c3ccccc3)c2n(C)c1=O 257247287 IYHMYTOQRKWQKM-KRWDZBQOSA-N 452.515 0.635 0 40 JCAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 503919369 GLUTXGWNWQGVOE-RRGRKSGHSA-N 465.282 0.941 0 40 JCAB CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O 2008250 JTWOMNBEOCYFNV-FOCJUVANSA-N 461.500 0.094 0 40 JCAB Cc1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCOCC1 9465925 NAGNNWUPNCVXSI-UHFFFAOYSA-N 458.496 0.658 0 40 JCAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1 9729276 WRAYXDWWUXATNE-QGZVFWFLSA-N 451.512 0.993 0 40 JCAB CC(C)[C@H]1NC(=O)CCCN(C)C(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643572318 AYSGDGZGQXSUPW-HZUJVAHNSA-N 490.557 0.536 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCOC[C@H](O)[C@@H]1O 643585199 SLNJAGWTSVLMJF-ZWOKBUDYSA-N 494.511 0.516 0 40 JCAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CCCN1S(C)(=O)=O)n2CCC 12507028 SGHRWHJBEIDASO-ZDUSSCGKSA-N 455.537 0.564 0 40 JCAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1 13375868 HMQSTIIWAMQRJI-OALUTQOASA-N 466.585 0.637 0 40 JCAB O=C(Cn1ncc(Br)c(Br)c1=O)N1CCN(c2ncccn2)CC1 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Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC2)C(C)C)cc1 8918321 UWRCXFLYVGTCAN-HKUYNNGSSA-N 497.570 0.581 0 40 JCAB biogenic CCOc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1OCC 9125219 YAQCTMHNLHLQMK-GFCCVEGCSA-N 453.473 0.083 0 40 JCAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cnc2n(c1=O)CCS2 24602171 DYEVPLMMGAOENA-UHFFFAOYSA-N 479.584 0.602 0 40 JCAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O 25052847 ILJLURTXPJSZGY-AOMKIAJQSA-N 463.454 0.386 0 40 JCAB O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 38772964 JUAXGZWDIVRDHT-UHFFFAOYSA-N 493.607 0.995 0 40 JCAB Cc1ccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@@H](Cc3cccs3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1 3840082 ULDWLNJZIXSAKV-FCGDIQPGSA-N 458.540 0.811 0 40 JCAB biogenic,in-vitro CCCCN(C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)[C@H]1CCS(=O)(=O)C1 9665810 HXZIWGZAGIIDTI-INIZCTEOSA-N 459.590 0.449 0 40 JCAB O=C(c1cnc2n(c1=O)CCS2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9689693 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0.379 0 40 JCAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OCCNC1=O 643562219 KUZCOGDXFDJISH-LPHOPBHVSA-N 452.511 0.547 0 40 JCAB CN(CC(=O)N1C[C@@]2(C)C(=O)NC(=O)[C@]2(C)C1)S(=O)(=O)c1ccc(Br)cc1 1151212971 WNRHLWZNHAGCHR-IRXDYDNUSA-N 458.334 0.581 0 40 JCAB O=C(OCn1nnc2ccccc2c1=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 3443819 JDGFDYGXKKVLSQ-DYVFJYSZSA-N 464.887 0.770 0 40 JCAB COc1cc2c(cc1OC)[C@@]13CCN4C(=O)C(=O)[C@@H](C[C@@H]41)[C@H]1[C@@H]3N2C(=O)C[C@H]1OCC(=O)O 4143686 XJFDJPYPGIYKFI-PCVCERLDSA-N 456.451 0.350 0 40 JCAB Cn1c(COC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)cc(=O)n(C)c1=O 11232041 YPALQVQANLLQFZ-CQSZACIVSA-N 471.919 0.552 0 40 JCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 12140281 RSXDJYYUNLQMJP-MRXNPFEDSA-N 467.525 0.647 0 40 JCAB Cn1ncc2c(N3CCN(CC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)CC3)ncnc21 14856492 RVLLPXAEBBOHHH-UHFFFAOYSA-N 452.475 0.605 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1 18099991 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492.550 0.897 0 40 JCAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 102602672 DBQVPHPQYWHELC-HDICACEKSA-N 463.556 0.889 0 40 JCAB CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)CN3CCOCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257231537 GHEDRXAAFPAWHQ-SOEYTMFWSA-N 475.630 0.972 0 40 JCAB Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)cc1 8627119 VBKULHAEIASEIH-SGKWCMOWSA-N 489.594 0.501 0 40 JCAB biogenic,in-vitro CNC(=O)[C@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c2ccccc2O1 9952836 OXEHFPGABZYCOA-WZONZLPQSA-N 450.451 0.756 0 40 JCAB CCCCn1cnc2c1c(=O)n(CC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 13069430 BCASEKIANRHWQM-SFHVURJKSA-N 487.582 0.854 0 40 JCAB COC(=O)CNC(=O)c1ccc(NCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1 21384933 LJZOUCBZCSFFHB-UHFFFAOYSA-N 462.528 0.568 0 40 JCAB COc1ccc([C@H](CNC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)N2CCOCC2)cc1OC 23075912 LYGBXOACTHVDED-SFHVURJKSA-N 483.525 0.453 0 40 JCAB COc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)cc3o2)cc1 87492995 ZZFCDQFZXFIBBS-DODNOZFWSA-N 460.435 0.656 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCN)cc3)CC2)OC[C@@H]1n1cc(F)c(O)nc1=O 257260628 LDRGVXJBOLYBAI-AVRDEDQJSA-N 476.505 0.813 0 40 JCAB CC(=O)N[C@@H](CCCCN)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cnc3c(N)ncnc31)CO2 257274504 NLJAIFNFFSHVAW-HOIFWPIMSA-N 488.593 0.116 0 40 JCAB CC(=O)N1CCN(C(=O)c2cncc(C)n2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 2037971312 HNDVPBIAOVZDDY-DNVJHFABSA-N 478.590 0.815 0 40 JCAB COC(=O)[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4963004 WHOZVTRJBUHSGV-JQIDMEAISA-N 470.822 0.345 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)c(=O)n(C)c1=O 8883290 RSLMRZLAYOHBLP-UHFFFAOYSA-N 467.360 0.616 0 40 JCAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N[C@H]1CCS(=O)(=O)C1 9058180 ZCRZGVATVAVIRX-KRWDZBQOSA-N 485.566 0.826 0 40 JCAB CCC(Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CCCN21)=C1C(=O)NC(=O)NC1=O 9216082 BQHCQAZSVVENAT-INIZCTEOSA-N 494.508 0.690 0 40 JCAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)C1 9510232 YGFMXFYTRUFGAI-BFYDXBDKSA-N 472.585 0.813 0 40 JCAB CNS(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)ccc1C 9664595 XFIJSUAHXUYVMF-NRFANRHFSA-N 498.525 0.285 0 40 JCAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1C(=O)c2ccccc2C1=O 9884734 BIFUXUDGEBQWJF-HNNXBMFYSA-N 485.518 0.975 0 40 JCAB CC(C)[C@@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(C)C)C(=O)O 12661564 KITUNTLZXUHISK-XATANGGSSA-N 472.535 0.749 0 40 JCAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 13114835 HKOYHEVLVRZOSF-HXUWFJFHSA-N 466.516 0.375 0 40 JCAB O=C1C(=O)N(CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)c2ccccc21 14245600 HEGUJZITJSKQMH-UHFFFAOYSA-N 471.539 0.412 0 40 JCAB CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(-n2cnnn2)cc1)N1C(=O)c2ccccc2C1=O 15607876 MJFRPWVXCZQTOP-QGZVFWFLSA-N 454.468 0.700 0 40 JCAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 20030874 WLQUFPKFOAKLLM-UHFFFAOYSA-N 495.623 0.828 0 40 JCAB Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CC(=O)C(C)(C)C)n(C)c1=O 22409249 GRTLFECAACZUOF-UHFFFAOYSA-N 470.530 0.600 0 40 JCAB CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 35307823 NALFSWDCUZNQGP-HXUWFJFHSA-N 487.022 0.646 0 40 JCAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)[C@H]2O)CC1 257258985 KWJFEGLLTBXKPU-QWFCFKBJSA-N 461.954 0.556 0 40 JCAB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(S(=O)(=O)c3cscn3)C2)CC1 1654437354 VIBAVOKDIZBPRX-UHFFFAOYSA-N 452.580 0.399 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](Sc2nc3c(N)ncnc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4824174 RHIGIIBGFLCJOM-GQCKSHLBSA-N 497.486 0.110 0 40 JCAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc2c1C 8764212 REKDCECWDGZDOW-VURPSTOHSA-N 477.510 0.210 0 40 JCAB CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1C 13690414 DNYLTLCTZMRQBW-OAHLLOKOSA-N 478.614 0.895 0 40 JCAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 14086834 OWFBVILVHRHWRA-QGZVFWFLSA-N 469.585 0.190 0 40 JCAB COC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 25066745 PRGXSUYIGNZRCG-KRWDZBQOSA-N 453.517 0.824 0 40 JCAB Cc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)N2CCOCC2)o1 25399370 UDKUXTBZOWEUEK-LJQANCHMSA-N 466.560 0.751 0 40 JCAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O 8849246 PEPOEQBIIGSKQI-FQEVSTJZSA-N 451.549 0.443 0 40 JCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC1CCC(C(=O)N2CCC(C(=O)O)CC2)CC1 9129312 QNCNJDILVHRESB-UHFFFAOYSA-N 470.526 0.936 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccnc(Cl)c2)c(=O)[nH]c1=O 9670286 XDHJBLXNLODUNQ-UHFFFAOYSA-N 453.883 0.804 0 40 JCAB COc1ccc(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCOCC1 9691092 RDCNNUWNQPCCIC-UHFFFAOYSA-N 465.528 0.974 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCN(CCC(=O)N3CCN(c4ncccn4)CC3)CC2)cc1 12918826 LDFJDJPFRJBNQV-UHFFFAOYSA-N 488.614 0.921 0 40 JCAB CC(=O)c1ccc(N2C(=O)[C@H]3NN=C(C(=O)CCN4C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 18193852 YTCFAKPNWDJSQD-QUCCMNQESA-N 458.430 0.962 0 40 JCAB CCOC(=O)C1=C(COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)N[C@@H]1C 23074915 KKNWIPGQFUXPDR-LLVKDONJSA-N 465.459 0.504 0 40 JCAB Cn1cnc2c1c(=O)n(CC(=O)OCc1cc(=O)n3c(n1)sc1ccccc13)c(=O)n2C 24843356 KPOKIYHSONEWJT-UHFFFAOYSA-N 452.452 0.400 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)C[C@@H](C)O1 26193402 XRICRHHIKZCBSP-GASCZTMLSA-N 466.564 0.156 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1 31808620 GNQXESNYLKZQRL-UHFFFAOYSA-N 454.936 0.785 0 40 JCAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1 62626413 LUBGFQWIKUHQNU-INIZCTEOSA-N 485.566 0.943 0 40 JCAB COC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 77303402 GCFDADXDOSHULB-ARWBCWGVSA-N 468.411 0.545 0 40 JCAB in-vitro C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1ccc(O)nc1=O 257292711 QMQHTQAGPQCHPZ-AVRDEDQJSA-N 458.515 0.674 0 40 JCAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CNS(C)(=O)=O)Cc2ccccc21 643555253 XCWDGOXSHIYIPY-UHFFFAOYSA-N 454.593 0.658 0 40 JCAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN2CCOCC2)CC(=O)N1 643558945 HPJGOHKDDVXJBF-MRXNPFEDSA-N 466.966 0.908 0 40 JCAB CCOC(=O)N1CCN(C(=O)[C@H](C)n2cc(NC(=O)C3CCN(S(C)(=O)=O)CC3)c(C)n2)CC1 8782634 KCFUIRLEGWDDJJ-INIZCTEOSA-N 498.606 0.663 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccccc2)c(N)n(Cc2ccccc2)c1=O 9245380 FAPDNGOLGBGEAL-UHFFFAOYSA-N 451.435 0.853 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccco2)cc1 9576599 YZKVRFQJZYTYAW-SFHVURJKSA-N 451.501 0.500 0 40 JCAB C[C@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 16021269 ICZRAHXRTKGLJB-ZERPAEFPSA-N 453.426 0.856 0 40 JCAB O=C(OCn1nnc2ccccc2c1=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 16044519 JDGFDYGXKKVLSQ-CXAGYDPISA-N 464.887 0.770 0 40 JCAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(CC(=O)N2CCCC2)CC1 22787283 LHHRXSNOKKSQTF-LJQANCHMSA-N 493.630 0.275 0 40 JCAB COc1c2c(cc3oc(C)cc(=O)c13)O[C@@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 33831447 QVGFPTYGKPLXPK-BOFULNTQSA-N 452.456 0.009 0 40 JCAB biogenic NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1 12696962 LWJMENSDKAPHIX-UHFFFAOYSA-N 475.552 0.666 0 40 JCAB NC(=O)c1c(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)sc2c1CCC2 12908734 YJPQLGWPZQTUCD-UHFFFAOYSA-N 450.542 0.921 0 40 JCAB C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12915702 FVIJHXNJZKYSRJ-JKSUJKDBSA-N 466.589 0.866 0 40 JCAB O=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1)NC1CC1 12998798 YCEKABOLHMYXOV-UHFFFAOYSA-N 452.552 0.649 0 40 JCAB NC(=O)c1ccc(-c2nnn(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1 13120993 KLYLMHWAFYQAKX-UHFFFAOYSA-N 455.500 0.862 0 40 JCAB COc1c(C)c2c(c(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 35645509 BYFGTSAYQQIUCN-QRPMUPMLSA-N 496.465 0.299 0 40 JCAB CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC3 77292463 XJZNMEMKZBFUIZ-HODOVWHKSA-N 463.483 0.734 0 40 JCAB world CN(C)CCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H]2O)cc1 257249451 JIKVVFJJCATNBJ-JFIYKMOQSA-N 454.535 0.816 0 40 JCAB COc1ccc(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O 575424563 BILDNWJULADNQZ-KBPBESRZSA-N 480.586 0.019 0 40 JCAB O=C(NC1CCOCC1)N1CCC(N2CC(=O)N(c3ccc(C(=O)N4CCNCC4)cc3)C2=O)CC1 618255063 FJNXMYJTWREOGG-UHFFFAOYSA-N 498.584 0.854 0 40 JCAB C[P@](=O)(O)O[P@](C)(=O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(=N)nc2O)C[C@H]1O 2060993597 IAMWMAXSHPCSCW-YHUXSQSWSA-N 463.213 0.505 0 40 JCAB NC(=O)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)O 9012435 PWLQAWARDCIIRY-MSOLQXFVSA-N 463.450 0.812 0 40 JCAB biogenic CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)Cc2cccc(OC)c2)c(=O)[nH]c1=O 18241080 KHHXOZPFJYPPDD-UHFFFAOYSA-N 462.503 0.693 0 40 JCAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)C1 31772790 OLCMKKLZKCLKNN-MRXNPFEDSA-N 473.550 0.855 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 34746790 VVSYQGBORQWETA-NXNFSMPISA-N 496.538 0.734 0 40 JCAB Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1S(=O)(=O)N1CCOCC1 36384777 APWGGJUDVSGEIE-UHFFFAOYSA-N 464.588 0.396 0 40 JCAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](CC(=O)Nc2ccc4c(c2)OCCO4)C(=O)N3)CC1 100246820 OGMIAKFWDXBXLX-CYBMUJFWSA-N 468.470 0.307 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253497740 FAHIAWRPNJBFDP-ZFORQUDYSA-N 468.411 0.847 0 40 JCAB biogenic,in-vitro O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8966200 CYCLFCPDNMDWGA-UHFFFAOYSA-N 460.468 0.994 0 40 JCAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)NC(=O)N[C@@H]1C 9882665 BMDNFMKZPWJNOS-OLZOCXBDSA-N 459.455 0.872 0 40 JCAB CCN(CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10431866 ZQAHBUSOBNPPGF-GOSISDBHSA-N 478.509 0.273 0 40 JCAB C[C@@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12794681 MXWSCZYQWWCBDS-RHSMWYFYSA-N 473.573 0.765 0 40 JCAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1=O 12882914 ALVGXQZDMVKDIV-SBUREZEXSA-N 468.466 0.557 0 40 JCAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCS(=O)(=O)c4ccc(F)cc43)C2=O)cc1 14199069 KSIBVPGCYMILLW-OAQYLSRUSA-N 474.470 0.749 0 40 JCAB Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)c1 19821029 INSRDNLGRZLYLF-HXUWFJFHSA-N 465.558 0.571 0 40 JCAB Cn1c(=O)c2ccc(C(=O)N3CCN(Cc4nc(-c5ccsc5)no4)CC3)nc2n(C)c1=O 23075918 YZXNCNZIRZHSMD-UHFFFAOYSA-N 467.511 0.702 0 40 JCAB Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2C[C@H](O)COc2ccccc2)n(C)c1=O 23115145 LTJPAROGZCCPDD-KRWDZBQOSA-N 472.546 0.008 0 40 JCAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 102287014 WCINIGQBARDBOE-OYUDYFSCSA-N 463.487 0.592 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O 103024646 GXPOVUBLONULQQ-HUUCEWRRSA-N 461.519 0.240 0 40 JCAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1 103149045 WUVAZVRHYZQPKX-UHFFFAOYSA-N 485.449 0.866 0 40 JCAB CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 222712709 NVDYNWIEAVBWCQ-UHFFFAOYSA-N 483.568 0.942 0 40 JCAB Cn1cc([C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cn1 524731191 NDHUFCDUYWGEDX-RVKKMQEKSA-N 465.510 0.867 0 40 JCAB biogenic Cc1cc(O)nc(N2CCC[C@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)C2)n1 1638190472 MYHPCEVKSBGGKJ-SCTDSRPQSA-N 457.506 0.919 0 40 JCAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1cc(Cl)ccc1OC[C@@H](C)N)C(=O)O 2037879586 FYRVMIGEVUTYPO-UOHMRFDXSA-N 456.927 0.655 0 40 JCAB 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JCAB COc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)cc1N1CCCCS1(=O)=O 36357607 GJFHNPCDBFYVBK-UHFFFAOYSA-N 454.549 0.402 0 40 JCAB CCOC(=O)N1CCC(NC(=O)Cn2cnc3nc(N4CCN(CC)CC4)sc3c2=O)CC1 67239616 ISGOIMSZVZLBDJ-UHFFFAOYSA-N 477.591 0.732 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1 3405581 NSDJCJAKNFAIAS-KRWDZBQOSA-N 455.533 0.985 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4994332 SEEYXQVYXYGHNF-XVIXHAIJSA-N 492.692 0.556 0 40 JCAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9497672 GIYARTOOZRLTIH-OAQYLSRUSA-N 490.563 0.811 0 40 JCAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1C 9630777 OMSYCXPDTOSEEF-UHFFFAOYSA-N 468.919 0.928 0 40 JCAB CC(C)CN(C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@H]1CCS(=O)(=O)C1 9863153 NXBIRKCRQOMVOF-LAUBAEHRSA-N 489.558 0.101 0 40 JCAB CN1CCN(n2c3c(c(SCC(=O)NCc4ccc5c(c4)OCO5)nc2=O)CCC3)CC1 10255104 GLAPRJKCKBQJBN-UHFFFAOYSA-N 457.556 0.753 0 40 JCAB 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456.524 0.990 0 40 JCAB C[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12550482 WPXWVSZUDQYBON-ZACQAIPSSA-N 453.561 0.788 0 40 JCAB Cn1cc(S(=O)(=O)N2CCN(C(=O)CSCC(=O)Nc3ccc(F)cc3)CC2)cc1C(N)=O 22024313 HBAXCAZBWUWHIB-UHFFFAOYSA-N 497.574 0.468 0 40 JCAB C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32797267 AIIYVCOHRQKFGH-MDZRGWNJSA-N 451.545 0.005 0 40 JCAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1 36596214 JOCLOXAKWRHKAS-RBUKOAKNSA-N 450.586 0.801 0 40 JCAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 100771718 HIKJQYULTOCLOZ-IVSAIRAKSA-N 470.567 0.903 0 40 JCAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 102913968 VOSQPGGCNWULOL-HZPDHXFCSA-N 463.512 0.693 0 40 JCAB CC(=O)N1CC[C@@H](O)[C@@H]2[C@@H](C1)N(C(=O)CCN1CCC(C(N)=O)CC1)C[C@H]2c1ccccc1 257263667 LQYJJANYSOJDKX-NXYDZRKXSA-N 456.587 0.798 0 40 JCAB 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BHZUFGXJHNRLSF-UHFFFAOYSA-N 456.528 0.655 0 40 JCAB COCCNC(=O)[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)C1 48300295 VOLPFIFKWACRCA-ZIAGYGMSSA-N 456.517 0.812 0 40 JCAB CCOC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O 102864985 GCHAUVQUEGWZJI-DLBZZEGUSA-N 495.481 0.898 0 40 JCAB biogenic Cc1sc2ncn(CCC(=O)N3C[C@@H](O)[C@H](n4cnc5c(N)ncnc54)C3)c(=O)c2c1C 257253555 JZJLJKHQAOLSLM-CHWSQXEVSA-N 454.516 0.631 0 40 JCAB Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cn(C)nc3C(=O)NCc3ccco3)C2)cn1 2806459 MOVFMFDTRPRHBZ-AWEZNQCLSA-N 475.531 0.716 0 40 JCAB COc1cc(C=O)ccc1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4683274 RCOAJUUVGFLXIR-KNOXWWKRSA-N 482.438 0.970 0 40 JCAB CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)CC1 10385779 XZWHTXFRJCOROM-INIZCTEOSA-N 472.546 0.024 0 40 JCAB O=C(CN1CCN(C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1)NC1CC1 22467053 IPJIWHDOOZHONN-UHFFFAOYSA-N 480.495 0.782 0 40 JCAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 34873488 FOEVILYNMRPMEP-UYAOXDASSA-N 464.588 0.231 0 40 JCAB COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O 70450817 TXSJJCSJHIDTDE-JTVAWUQMSA-N 492.521 0.483 0 40 JCAB biogenic,in-vitro CC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(C(=O)Cn1cc(C)cn1)CC3 1848356627 PTVKAKBABWZCJG-LEWJYISDSA-N 486.617 0.844 0 40 JCAB COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1S(C)(=O)=O 4200764 SGNUEVANYBJIML-OALUTQOASA-N 480.587 0.796 0 40 JCAB biogenic,in-vitro Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 14086731 UIDSHQREQPRYBY-UHFFFAOYSA-N 461.530 0.837 0 40 JCAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(-c2nnn[nH]2)cc1 14168398 PPIVXXDYJXNKGJ-HNNXBMFYSA-N 462.513 0.584 0 40 JCAB CN(CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)OCc1ccccc1 15721267 PSXDICJGJXJQAQ-IRXDYDNUSA-N 476.534 0.079 0 40 JCAB CS(=O)(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2 30947855 JEORCMJKLZEDFQ-UHFFFAOYSA-N 497.551 0.841 0 40 JCAB Cn1cccc1C(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36386930 RKMUCHPFUOTINX-UHFFFAOYSA-N 462.528 0.449 0 40 JCAB O=C1CCc2cc(OCC(=O)N3CCN(S(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)CC3)ccc2N1 36398597 QPDCDSNTDHQMDO-UHFFFAOYSA-N 485.522 0.653 0 40 JCAB Cn1cc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cn1 49597232 NEKJPEYYPJDLHQ-FUMNGEBKSA-N 483.491 0.480 0 40 JCAB biogenic,in-vitro CCOc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1 4257547 PHTZWFITMNFQCB-JHVSNHCVSA-N 460.435 0.743 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 9492582 PGBPXCFPKLXRTQ-UHFFFAOYSA-N 474.543 0.555 0 40 JCAB COc1ccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c(OC)c1 20517595 GTSSAEXIXRIZIC-UHFFFAOYSA-N 456.503 0.398 0 40 JCAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC[C@@H]([C@H]1CCOC1)N1CCOCC1 26308193 NBUDGMQFAOITLG-FPOVZHCZSA-N 482.603 0.244 0 40 JCAB CN1CCCN(c2ccc(CNS(=O)(=O)c3cccc(S(=O)(=O)N(C)C)c3)cn2)CC1 58136142 CXDSNUJOZZKOCH-UHFFFAOYSA-N 467.617 0.952 0 40 JCAB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]2O 85733555 FQYGGFDZJFIDPU-XGNFGCHASA-N 464.511 0.497 0 40 JCAB O=c1nc(O)ccn1[C@@H]1C[C@H]2O[Sn](c3ccccc3)(c3ccccc3)OC[C@@H]2O1 263608226 SZAIUIYNEHGAPU-NUYFKHKFSA-N 499.111 0.908 0 40 JCAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cnn(C)c3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242155 LHTBKAHZBZBROT-ACRUOGEOSA-N 467.574 0.711 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(O)cc1 2269191 LGXPDQSPMKFOBQ-XUDLPTGHSA-N 494.525 0.961 0 40 JCAB COc1ccc(C(=O)N[C@@H]2[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 4990498 NHGYCXONZZAFHK-VRRLNDPFSA-N 481.454 0.508 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCC(C)C)cc1OC 9577108 CNDREYOJMDLAAA-GOSISDBHSA-N 457.549 0.719 0 40 JCAB COc1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)NC1CC1 14190113 OTIGOAKASXFZON-MRXNPFEDSA-N 457.574 0.081 0 40 JCAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]21 15958802 PVHFXTHSKZOUDZ-LHZHZUFTSA-N 481.896 0.548 0 40 JCAB biogenic Nn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 22764407 VCHQEICYMXKWLV-OAHLLOKOSA-N 484.579 0.133 0 40 JCAB CCCCn1c(N)c(N(C(=O)CN2CCN(c3ncccn3)CC2)C2CCCC2)c(=O)[nH]c1=O 35392896 SCNMSYIMFVKBSC-UHFFFAOYSA-N 470.578 0.807 0 40 JCAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(=O)(=O)c1nncn1-c1ccccc1 40152193 BDMYYAFWDKXHAL-QGZVFWFLSA-N 489.579 0.963 0 40 JCAB Cc1ccc(NC(=O)Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)cc1S(=O)(=O)N1CCOCC1 12794745 LSUATXVAAQKQQK-LJQANCHMSA-N 496.517 0.426 0 40 JCAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 14086836 OWFBVILVHRHWRA-KRWDZBQOSA-N 469.585 0.190 0 40 JCAB O=C(CN1CCN(c2ncccn2)CC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 15403343 IDDMQMPXUONHEP-UHFFFAOYSA-N 464.979 0.785 0 40 JCAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2CCCN(S(C)(=O)=O)CC2)c1 22964251 VBICZSHTUDEWGY-UHFFFAOYSA-N 467.013 0.886 0 40 JCAB CCN(C(=O)CN1CCN(C(=O)c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 35413483 IZTRPTUMSQTEAY-UHFFFAOYSA-N 490.564 0.978 0 40 JCAB COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1 96305314 AAXHGHUSVZAJCI-GOSISDBHSA-N 483.525 0.402 0 40 JCAB CCOCCNC(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2COc2ccccc2C(=O)N1 643564994 AXKGEKVWGIBERP-JZXOWHBKSA-N 460.531 0.216 0 40 JCAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 3251703 UGNXZQRRIRXEHZ-UHFFFAOYSA-N 467.525 0.914 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 8761996 GTDYZKRTCCRNKB-OALUTQOASA-N 475.571 0.717 0 40 JCAB biogenic CCOc1ccc(-c2nc(SCC(=O)NCCOC)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9517534 VEAKQOFWGQEGKH-UHFFFAOYSA-N 459.528 0.948 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2OC)cc1 9576479 KUZYYAUVOGLMCP-OAQYLSRUSA-N 491.566 0.916 0 40 JCAB CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCS(=O)(=O)C1 11469235 BOOWHMKPNLDJNR-CQSZACIVSA-N 478.976 0.927 0 40 JCAB CC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1CN(Cc3ccc4c(c3)OCO4)CCN21 18057987 SXPOWDASEUDDAR-NRFANRHFSA-N 491.504 0.973 0 40 JCAB Cc1ccc(OC[C@@H](O)Cn2c(NCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 23114540 WFRWQUCSNPQQMO-SFHVURJKSA-N 486.573 0.235 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCC(C(N)=O)CC3)CC2=O)cc1 26535592 DDTHQDGEVBHUHV-MRXNPFEDSA-N 450.561 0.794 0 40 JCAB CCOCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)C1=O 32721629 SXXNHIDOVFHINE-UHFFFAOYSA-N 498.558 0.882 0 40 JCAB Cc1ccnc(SCCn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1 9184807 OPPSOBZFQQFVTQ-UHFFFAOYSA-N 458.548 0.026 0 40 JCAB CCOC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1 9969563 WHKCJFIEQBASHL-UHFFFAOYSA-N 460.520 0.284 0 40 JCAB CCN(C(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)[C@@H]1CCS(=O)(=O)C1 12586312 QWSRZIHAPNMGQF-HUUCEWRRSA-N 477.630 0.619 0 40 JCAB Cc1nn([C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12862925 YZHJZVMWFZIDFT-CABCVRRESA-N 458.562 0.778 0 40 JCAB O=S1(=O)NC[C@H](O)CN(CCc2ccccc2)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 253399558 JRLUIBNIQXTRRT-JCUDRXCFSA-N 476.595 0.765 0 40 JCAB CCN1CCOc2ccccc2C(=O)N[C@@H](CC(=O)N2CCC(O)CC2)C(=O)N[C@@H](C(C)C)C1=O 643555896 BANKRVMDSHPCPB-UGKGYDQZSA-N 488.585 0.540 0 40 JCAB O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 5885295 WJAWRIRCIFKHEV-BMGDNIKJSA-N 478.299 0.169 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccco3)CC1)n2CCSc1ncccn1 9184809 KRPQYJALMYJHJE-UHFFFAOYSA-N 482.526 0.561 0 40 JCAB CCOc1ccc2nc(C)cc(SC[C@H](NC(=O)CC[C@@H](O)C(=O)O)C(=O)NCC(=O)O)c2c1 9344579 XEYYOLYMCVAVFM-DLBZAZTESA-N 493.538 0.945 0 40 JCAB O=C(CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCNC1=O 9640764 PGDRJLYOGFEXDH-UHFFFAOYSA-N 451.549 0.662 0 40 JCAB COC(=O)c1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 10001161 UFGDRADYRWUNPD-OTVISBKVSA-N 481.454 0.508 0 40 JCAB NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCS(=O)(=O)c4ccc(F)cc43)C2=O)cc1 14163525 ZAVGKXRUYZIOJT-FQEVSTJZSA-N 460.443 0.488 0 40 JCAB O=C(CN1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)N1CCCC1 37178542 JFJOVDWKKIGKND-IBGZPJMESA-N 452.552 0.745 0 40 JCAB COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCNC[C@H]4C(=O)NC[C@H]2O3)nn1 253397683 FYIDCIKFWOMPAQ-ZJDLJICXSA-N 484.557 0.526 0 40 JCAB CC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)c(C)c3)C2)CC1 585283615 SMXRGDOIDJWCST-HSZRJFAPSA-N 451.539 0.782 0 40 JCAB C[C@@]1(NC(=O)NCCCCCCNC(=O)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 8874799 KLMIISSILSOURX-QZTJIDSGSA-N 466.626 0.300 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)cc1 9467262 INKMTILVTKBQHL-UHFFFAOYSA-N 461.496 0.687 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccccn2)c(N)n(Cc2ccccc2)c1=O 9633961 GJFQWKZYIYTHJM-UHFFFAOYSA-N 452.423 0.248 0 40 JCAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1 9729277 WRAYXDWWUXATNE-KRWDZBQOSA-N 451.512 0.993 0 40 JCAB O=C(CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1)N1CCCC1 12700913 AOSDGAJTMOHQIB-UHFFFAOYSA-N 485.006 0.741 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)n3cnnn3)CC2)cc1 12914570 AIDSEHWGWQNDEY-FQEVSTJZSA-N 456.528 0.999 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC 13950001 ZBMGFRMHLJHALX-UHFFFAOYSA-N 468.513 0.935 0 40 JCAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NN1C(=O)NC2(CCCCC2)C1=O 15186351 QMKVIMIWJNYVHU-UHFFFAOYSA-N 478.527 0.914 0 40 JCAB Cc1ccc2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15968429 UBKPUCLUAMBWBG-KAMWDBRHSA-N 476.489 0.910 0 40 JCAB biogenic COc1ccc(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O 575424565 BILDNWJULADNQZ-OKILXGFUSA-N 480.586 0.019 0 40 JCAB C[C@H]1CN(C(=O)[C@@H]2CCC(=O)N(C)CC(=O)N(C)CCOc3ccccc3C(=O)N2)C[C@@H](C)O1 643569537 ZUAFBSISCQRIIF-SCTDSRPQSA-N 474.558 0.510 0 40 JCAB CN(C)CC(=O)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643580872 WGBGMFNEIBXQLP-FCHUYYIVSA-N 476.618 0.893 0 40 JCAB O=C(c1cnccn1)N1CCCOc2ccccc2CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1 1615160139 YQAPMZLGBPBTMI-OHUMZHCVSA-N 475.542 0.184 0 40 JCAB O=C(O)CCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCC(=O)O)ccc1-2 2707513 WKFCSARRFIRMDV-UHFFFAOYSA-N 482.492 0.404 0 40 JCAB COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(C(C)=O)CC2)S(=O)(=O)c2ccccc2)cc1 9764196 QXVUEEJKVWZNTI-OAQYLSRUSA-N 459.524 0.916 0 40 JCAB O=C(NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1)c1cc(=O)c2ccccc2o1 12164600 MPCNHMCJCFZGAE-UHFFFAOYSA-N 457.512 0.855 0 40 JCAB CC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)O 12652422 AVDPHNNOSOYOHH-HUUCEWRRSA-N 451.476 0.848 0 40 JCAB biogenic COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1 575426496 UNCFAXNMXNSTLV-WDEREUQCSA-N 465.764 0.626 0 40 JCAB Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 5741595 SGIQWIIDVMJDOA-OMQSBVIBSA-N 492.326 0.668 0 40 JCAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1)N1CCOCC1 13987205 WFXGEOVZWLECFT-UHFFFAOYSA-N 478.615 0.868 0 40 JCAB O=C(NCCO)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851546 SPINVFYRCWYRKW-IBGZPJMESA-N 458.490 0.642 0 40 JCAB O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCc1ccccc1)CC(=O)NCCc1ccccc1 23468943 BWUGQBFVCCZGLW-UHFFFAOYSA-N 498.580 0.477 0 40 JCAB C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9454300 YMCBTEBACVDAPG-GOEBONIOSA-N 482.588 0.992 0 40 JCAB CN(C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)[C@@H]1CCS(=O)(=O)C1 10602935 QYAYBEYVRBCYAW-OAHLLOKOSA-N 470.525 0.560 0 40 JCAB Cn1cnc2c1c(=O)n(CCCOC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)c(=O)n2C 13038731 BHLLQWFMUKQEIX-UHFFFAOYSA-N 483.934 0.389 0 40 JCAB Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1 13720726 VJTRTBPMXNCAKQ-AWEZNQCLSA-N 464.587 0.505 0 40 JCAB COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3c2=O)cc1 14811846 YLYJXNTZVUEFJZ-QZUCXDRTSA-N 460.435 0.656 0 40 JCAB endogenous,in-man O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCOCC1)OCCO3 19292514 QEAQMBMTTPAYBH-MGPUTAFESA-N 454.487 0.886 0 40 JCAB CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1 28326203 IZTIIEHKXUWKHZ-UHFFFAOYSA-N 450.605 0.939 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 36384837 MHZOSKFVRCVPIE-HXUWFJFHSA-N 481.640 0.660 0 40 JCAB Cc1cn([C@H]2CN(C(=O)CCn3c(C)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(O)nc1=O 257218349 DCUPIALGZAKRTO-ICPLQIHGSA-N 455.515 0.891 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1 585188709 JYQGBMYOFJVQGK-CQSZACIVSA-N 452.558 0.351 0 40 JCAB CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 1357745 AASXSBOYJKWHQH-UHFFFAOYSA-N 451.592 0.127 0 40 JCAB O=C1NC(=O)C(C(c2cc(Br)ccc2OC(F)F)C2C(=O)NC(=O)NC2=O)C(=O)N1 3199594 XEBVTLVOQMCYEZ-UHFFFAOYSA-N 489.185 0.099 0 40 JCAB O=C(CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(Br)s1)N1CCOCC1 3233423 WLITZIYXNKYBFT-UHFFFAOYSA-N 496.405 0.219 0 40 JCAB CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1 4215231 HJJRIJDTIPFROI-NVKITGPLSA-N 453.502 0.353 0 40 JCAB in-man N[C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O 4962308 HMNYAPVDRLKBJH-OLZOCXBDSA-N 476.349 0.560 0 40 JCAB NC(=O)[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2ccccc2O1 8720546 NUXLWBXUSXTAJE-JOCHJYFZSA-N 484.578 0.761 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)NC[C@@H]2CCCO2)CC3)cc1 9708540 CGVUIKVVFPAURT-KRWDZBQOSA-N 451.545 0.630 0 40 JCAB COCCN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21946005 VRUHXCUCLYEKQO-UHFFFAOYSA-N 496.476 0.732 0 40 JCAB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cnccn3)CC2)cc(OC)c1 57698985 HCLZUSALGVWQFZ-FQEVSTJZSA-N 455.515 0.962 0 40 JCAB CN(C(=O)CC1(CC(=O)O)CCCC1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1 257202619 AMQOATJHPFURAW-SMASLZHESA-N 460.535 0.937 0 40 JCAB C=C(NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)NC 5374260 AQZMBUVOFXWOGU-RKVPGOIHSA-N 473.530 0.173 0 40 JCAB Cn1cnc2c1c(=O)n(CC(=O)N1C[C@H](C(=O)N3CCCCC3)Oc3ccccc31)c(=O)n2C 8709812 GBGKSTYHURTJEO-QGZVFWFLSA-N 466.498 0.240 0 40 JCAB CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9124966 VCKIKNDQXCSOEP-UHFFFAOYSA-N 499.549 0.465 0 40 JCAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1cccc(C(=O)O)c1 9302073 NWGIHZVDHMHWDF-KZNAEPCWSA-N 453.400 0.682 0 40 JCAB biogenic CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@@]3(C)CCS(=O)(=O)C3)CC2=O)cc1 9591307 NSOGRHRWMLBUBQ-YWZLYKJASA-N 471.601 0.763 0 40 JCAB CC1=NN(CC(=O)O)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1 10371382 XYLXKZVMGIVILL-UHFFFAOYSA-N 461.276 0.988 0 40 JCAB C[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)CS2 12772028 VDTFJAYRILYTKP-FOIQADDNSA-N 467.569 0.745 0 40 JCAB COC(=O)C[C@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C1=O 14204632 BUDCFJOUNNNBQF-CQSZACIVSA-N 479.342 0.741 0 40 JCAB NCCCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Br)c(O)nc3=O)C2)cc1 257326357 WWYIMZIWIRPEIZ-GJZGRUSLSA-N 453.293 0.497 0 40 JCAB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(Cc1ccc(S(C)(=O)=O)cc1)CC2 1772595301 KVMSTWCMVKNEHE-HXUWFJFHSA-N 450.605 0.487 0 40 JCAB COCCCN(C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12759618 CYGIYDHUXDYJDD-RNODOKPDSA-N 453.565 0.598 0 40 JCAB C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12878646 HVOXVMJQPASPIQ-HQOQDVMHSA-N 450.451 0.905 0 40 JCAB biogenic C[C@H](O)[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]21 13592171 QZJXOAXJLCTDBY-BTQNRAKYSA-N 464.316 0.729 0 40 JCAB Cn1cc([C@H](C(=O)O)N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c2cc(C(=O)O)ccc21 36365840 DEBIBEXKSPUJON-IIBYNOLFSA-N 458.515 0.915 0 40 JCAB CN(C(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)[C@@H]1CCS(=O)(=O)C1 61695613 WCFAJSCYACTFCU-QGZVFWFLSA-N 479.990 0.653 0 40 JCAB Nc1ncccc1C(=O)N1CCCOc2ccccc2CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1 1615158947 SKZNSQYEOMYJBP-OHUMZHCVSA-N 489.569 0.372 0 40 JCAB COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3ccccc3)[C@@H](O)[C@H]2O)CC1 8627151 RUPBMYUQZJVAHL-SGKWCMOWSA-N 469.538 0.653 0 40 JCAB biogenic,in-vitro NC(=O)c1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1 9317096 XZRWSCSRJGTVPR-UHFFFAOYSA-N 472.523 0.764 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1C 9600487 WPSPQZLCGODHOA-HXUWFJFHSA-N 491.522 0.512 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2nc3ccccc3o2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12406226 GTAOARWQIVTGDK-OMZCGLGVSA-N 464.427 0.863 0 40 JCAB CCN(C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)[C@H]1CCS(=O)(=O)C1 12487582 UVOWQXIRLWJHIP-INIZCTEOSA-N 484.552 0.951 0 40 JCAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)C[C@H](C)O1 12530223 TWSCQAGDCOUEHU-GJZGRUSLSA-N 463.512 0.936 0 40 JCAB CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12889315 MGCRWSZQUUJJKQ-NUTKFTJISA-N 464.544 0.543 0 40 JCAB biogenic COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(OC)nc(OC)n3)CC2)c1 13150575 SAKVRFDGUJGWKQ-SFHVURJKSA-N 488.545 0.738 0 40 JCAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3CCN(CC)CC3)CC2)cc1 14246551 XXRFFJSLXLNDBZ-GOSISDBHSA-N 466.604 0.722 0 40 JCAB CCc1ccc2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 16032989 RRKLNWQPVHKBCB-IJUKNHKESA-N 476.489 0.774 0 40 JCAB biogenic COC(=O)[C@@]1(NC(=O)Nc2ccccc2)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 35193846 ASOOQLOXFFNXRN-XLSPSMHOSA-N 452.416 0.503 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)C[C@@H](C)O1 40086124 CLBAWGKZKJVOQF-CALCHBBNSA-N 479.603 0.489 0 40 JCAB CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 101658053 JVBLTQQBEQQLEV-RQGGVEAUSA-N 467.603 0.271 0 40 JCAB biogenic O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCCO2 224454678 IMLXEKCEDWKKPB-UHFFFAOYSA-N 484.552 0.836 0 40 JCAB O=C(O)[C@@H]1O[C@H](Oc2ccc(/C=C/c3cc(O)cc(OS(=O)(=O)O)c3)cc2)[C@H](O)[C@@H](O)[C@H]1O 575417563 ZHTVMOZPBFOELE-IZFDRLFFSA-N 484.435 0.015 0 40 JCAB CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC 6546519 MOJDWSQRFPNVLA-UHFFFAOYSA-N 465.488 0.168 0 40 JCAB CCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)[C@H](O)[C@@H]1O 8627162 NHYLSIGQACCJLN-PABCKOPISA-N 463.575 0.776 0 40 JCAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)[C@H](C)O)cc1 8726346 QHCOEVOQRKETGE-YCRPNKLZSA-N 495.529 0.802 0 40 JCAB COc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1S(N)(=O)=O 9318071 UEAUQLDIYZMSDU-OAQYLSRUSA-N 490.494 0.520 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C[C@@H]3CCCO3)CC2)cc1 9454442 GNVFXWNOZKZHMK-INIZCTEOSA-N 482.588 0.486 0 40 JCAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C 10243608 ITGZZACKPCVHMR-OAHLLOKOSA-N 481.600 0.735 0 40 JCAB COC(=O)C[C@@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C1=O 14204631 BUDCFJOUNNNBQF-AWEZNQCLSA-N 479.342 0.741 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C[C@H](O)COCc2ccc3c(c2)OCO3)CC1 32814843 PYTGKCJGCKBDHI-KRWDZBQOSA-N 453.517 0.904 0 40 JCAB COCCN(C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32994552 YSTIKOQHOPXODO-CYBMUJFWSA-N 457.487 0.439 0 40 JCAB CN(Cc1nc(O)c2sccc2n1)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O 585291446 PKRYWKXPLATMSA-BEFAXECRSA-N 450.542 0.625 0 40 JCAB COc1ccc(CCNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1OC 863229 IETRLXDZRUITMW-HNNXBMFYSA-N 461.519 0.881 0 40 JCAB CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)CC1 9291175 JXSCXCHMDGSMIB-KRWDZBQOSA-N 456.547 0.324 0 40 JCAB C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCOCC1 12781540 BHTUOKOSGXFVSD-ZBFHGGJFSA-N 454.501 0.401 0 40 JCAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 23731041 WMCMGSAFQIPDLY-UHFFFAOYSA-N 462.528 0.587 0 40 JCAB 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0.096 0 40 JCAB COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 18161812 PTDILYIXSWYIAC-FQEVSTJZSA-N 466.542 0.568 0 40 JCAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 20111016 DQDKCSHWYZVTLQ-AWEZNQCLSA-N 462.594 0.839 0 40 JCAB O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 22628544 YGGVGSYIVVINQB-SFHVURJKSA-N 488.994 0.032 0 40 JCAB Cn1c(=O)c2ncn([C@H]3CN(C(=O)CCCc4nc5cc(F)ccc5[nH]4)C[C@@H]3O)c2n(C)c1=O 257334306 YFJPEOGDRPDDGB-HOTGVXAUSA-N 469.477 0.216 0 40 JCAB COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 585283631 SQGWOTIYGPCTHG-QHCPKHFHSA-N 485.528 0.239 0 40 JCAB O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCNCC3)ccc1-2)N1CCNCC1 2697063 USZPTPFGSHGJAS-UHFFFAOYSA-N 462.597 0.446 0 40 JCAB COC(=O)[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 4963002 WHOZVTRJBUHSGV-LYUDMSCLSA-N 470.822 0.345 0 40 JCAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CNC(=O)C(=O)NCCC2=CCCCC2)C1=O 14067560 XDXRSJSVZXKCLS-QHCPKHFHSA-N 455.515 0.998 0 40 JCAB COCCN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 15940507 LAQARVJMDXLKFA-MDZDMXLPSA-N 468.466 0.996 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 56936777 PJARNBGDGDXPMV-SFHVURJKSA-N 487.648 0.180 0 40 JCAB Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cccc(F)c3)[C@H]2SC1 9431585 KKJSIRIPNAPYDN-XHDPSFHLSA-N 450.477 0.494 0 40 JCAB Cc1cc(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)ccc1Br 9515902 KASXSQHLYRIFGH-UHFFFAOYSA-N 460.350 0.449 0 40 JCAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12870857 GTXRGPIMZSRUTG-SFHVURJKSA-N 471.491 0.342 0 40 JCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 13074957 GCGZSOIIHYPIEW-OALUTQOASA-N 489.550 0.404 0 40 JCAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)NCCN1C(=O)CSC1=O)C2=O 13127628 LCTPTKUYHXNZQL-MPBGBICISA-N 468.532 0.478 0 40 JCAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 16021538 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CCOC(=O)N1CCN(C(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)CC1 9278117 XPZKKFZXWPERQG-UHFFFAOYSA-N 459.894 0.990 0 40 JCAB CCOC(=O)c1cnc(-n2[nH]c(C)c(CCCN3C(=O)c4ccccc4C3=O)c2=O)[nH]c1=O 12860331 XZGRVSZVHWPSPE-UHFFFAOYSA-N 451.439 0.963 0 40 JCAB CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1 19961902 RMKQXOKLUXKBGR-HXUWFJFHSA-N 465.558 0.517 0 40 JCAB CCOC(=O)C1=C(COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)NC(=O)NC1 26891157 VTBOMYKXYLRVSG-KRWDZBQOSA-N 451.501 0.903 0 40 JCAB COCCn1c(N)c(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c(=O)[nH]c1=O 32865952 LRVFVPKMBDDTEA-UHFFFAOYSA-N 485.570 0.917 0 40 JCAB COc1cc2c(cc1OC)N1C(=O)C[C@@H](OCC(=O)O)[C@H]3[C@@H]4C[C@@]5(CCN5C(=O)C4=O)[C@H]2[C@@H]31 100249707 RXLPSBUAFKMRNI-MWGMNDOQSA-N 456.451 0.566 0 40 JCAB CCN(CC)c1c(C)nnn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5722673 ZNLIRWNOHWVJJA-KKKDIUQISA-N 484.506 0.688 0 40 JCAB COC(=O)c1cc(Br)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 9731443 WYRRFPXXQKFZFZ-UHFFFAOYSA-N 450.249 0.622 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 12808512 NWLQRIQEPMTDSM-DOTOQJQBSA-N 472.585 0.631 0 40 JCAB CCOC(=O)CC[C@H](NC(=O)CC(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC 13152333 OIQAIMGTDUYHKW-GASCZTMLSA-N 474.507 0.159 0 40 JCAB Cc1ccc2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15959514 YVLKSAGVVMHXOC-ODSAXCBOSA-N 462.462 0.520 0 40 JCAB biogenic O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 22912062 BHXBBICKKMRJMQ-UHFFFAOYSA-N 463.604 0.650 0 40 JCAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)no1 408658271 QLSURMGNJYIIEY-GFCCVEGCSA-N 465.260 1.421 0 40 JCAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1 575426656 XSLNUIDNTFIAFS-RYUDHWBXSA-N 471.962 0.403 0 40 JCAB CCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)CO2 585291715 SFDUAVSUYMXIEV-WJONJSRFSA-N 476.578 0.025 0 40 JCAB CCN1CCC[C@H]1CNC(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2COc2ccccc2C(=O)N1 643566849 ZLKSERPCKRFWRY-HUUJSLGLSA-N 499.612 0.664 0 40 JCAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H](C(=O)OC)C(C)C)CC3)nc21 1848677 IRXHBEXEBUHLNO-OAHLLOKOSA-N 476.559 0.704 0 40 JCAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 12547568 AOIYCYJOOISFBN-UHFFFAOYSA-N 486.598 0.768 0 40 JCAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 15410795 JDYDFPJRMAINRX-SFHVURJKSA-N 457.940 0.398 0 40 JCAB COc1ccc(OC)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@](C)(C4CC4)C3=O)CC2)c1 23730971 XQGUWZHGMDBBTN-HXUWFJFHSA-N 452.533 0.688 0 40 JCAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2ccccc21 36353600 ZSSOBEPTUXZBCH-AOMKIAJQSA-N 458.515 0.764 0 40 JCAB C[C@@H]1C/C=C2\SC[C@@H](NC(=O)c3coc(n3)C[C@@H](O)C[C@H](O)/C=C/C=C/CNC2=O)C(=O)O1 115997836 UXWOXTQWVMFRSE-PUXWVVMRSA-N 477.539 0.622 0 40 JCAB in-vitro CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643564493 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9576709 WTTRFIVXUSBPQN-IBGZPJMESA-N 461.496 0.585 0 40 JCAB CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 10385476 OCHPGODDMBJABZ-CYBMUJFWSA-N 478.527 0.537 0 40 JCAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 12850274 QBFBGGSLRUPALU-MRXNPFEDSA-N 463.512 0.949 0 40 JCAB CCOC(=O)c1sc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C(=O)OCC)c1C 15224676 PFVZGSMDPDZCPL-UHFFFAOYSA-N 477.499 0.796 0 40 JCAB CNC(=O)[C@H]1CN(CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c2ccccc2O1 29194321 URPHJDLJFTUEAI-DVECYGJZSA-N 465.510 0.975 0 40 JCAB COc1ccc(NC(=O)CN2CCN(C(=O)C3CC3)CC2)cc1S(=O)(=O)N1CCOCC1 36389619 WXLFHFKIXIDLKE-UHFFFAOYSA-N 466.560 0.209 0 40 JCAB CS(=O)(=O)NCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 257227763 FQUCWICWCSRFTO-YJBOKZPZSA-N 473.979 0.734 0 40 JCAB CS(=O)(=O)c1ccc(CN2CC3(C2)CN(C(=O)c2cccnc2)C[C@@H]2C[C@@H](O)CN23)cc1 514289490 MMYGBHTWSTVWGH-VQTJNVASSA-N 456.568 0.631 0 40 JCAB biogenic,in-vitro CN(N)N([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575420571 CEQWMIOAEBCIGF-ZJUUUORDSA-N 493.199 0.081 0 40 JCAB Cn1c2c(c(=O)n(C)c1=O)[C@](NS(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2 2372442 WTWCGOTVEVLXHK-CQSZACIVSA-N 452.798 0.426 0 40 JCAB CN(C)S(=O)(=O)c1cc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1Cl 6147931 UFEJMYCXGCVANI-UHFFFAOYSA-N 469.907 0.194 0 40 JCAB COc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1S(=O)(=O)N1CCOCC1 8438987 PJQCEVNIUBQTOI-UHFFFAOYSA-N 456.542 0.890 0 40 JCAB CCOC(=O)CN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(CC(=O)OCC)c(=O)n1C 9707569 GDFSMJDBWPBBKY-UHFFFAOYSA-N 486.460 0.386 0 40 JCAB COc1ccc([C@@H](NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c2nccn2C)cc1 12520674 MPJZXBTUOSWCEN-HNAYVOBHSA-N 459.528 0.800 0 40 JCAB C[C@@H](C(=O)NCCN1C(=O)CSC1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12792192 WXDKMDDGGBHCHB-YOEHRIQHSA-N 462.528 0.171 0 40 JCAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(C[C@H]3CCS(=O)(=O)C3)o1)C2=O 12943245 SOQNRAHQONCEDZ-BJCXPLBRSA-N 471.561 0.671 0 40 JCAB O=C(NCCNC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1)c1ccccc1 31052188 FCJXXUQUFVGBAL-QGZVFWFLSA-N 465.553 0.312 0 40 JCAB O=C(CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)N[C@@H]1CCS(=O)(=O)C1 32937604 WNTVTWIYNJIPCF-CYBMUJFWSA-N 465.601 0.727 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2ccccc2Br)c(=O)n1CC(=O)N1CCOCC1 33555248 JFSBQQYYCVZNFE-JASSCNTNSA-N 481.368 0.704 0 40 JCAB COc1ccc(C(=O)[C@@H]2C(=O)C(=O)O[C@@H]2[C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(OC)cc2)cc1 104247056 ITYBJTAEYLYUID-DJDZNOHASA-N 466.398 0.991 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 12080781 WGPIJEMZZLEKAG-IBGZPJMESA-N 461.496 0.503 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 13038209 DFGLYSMJASQBPI-LJQANCHMSA-N 471.645 0.973 0 40 JCAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 32752933 HQBUIUYPVQNYAI-GOSISDBHSA-N 458.606 0.474 0 40 JCAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 35335146 PWRYKLJRWKRWHX-UHFFFAOYSA-N 463.560 0.420 0 40 JCAB CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 36296009 IOPRGNYZSSXJAY-UHFFFAOYSA-N 494.643 0.852 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c(=O)n(C)c1=O 9128016 JMNKOFYATIISNW-AWEZNQCLSA-N 454.439 0.026 0 40 JCAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)C1=O 9128630 FTUZXEQRCCDLDY-NRFANRHFSA-N 476.511 0.843 0 40 JCAB CN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)cc2)CC1 9379265 UHKOJXFNHMFWRF-UHFFFAOYSA-N 488.614 0.915 0 40 JCAB NC(=O)c1nn(CC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c(=O)c2ccccc12 9669850 BDHZQDZXKLVEBH-IBGZPJMESA-N 477.477 0.148 0 40 JCAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(c4ncccn4)CC3)CC2)cc1 12765147 KBFAEBCETSKSGD-UHFFFAOYSA-N 472.571 0.334 0 40 JCAB CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)Nc2ccccc2F)c(=O)n3C)CC1 17144016 VERYBVRLHSWOSQ-UHFFFAOYSA-N 468.489 0.850 0 40 JCAB COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)nc(N)c32)cc(OC)c1OC 19974070 JBBKDMKHHAJIMB-LBPRGKRZSA-N 458.475 0.986 0 40 JCAB O=C(NCc1ccco1)[C@H]1CC(=O)N(CCN2CCN(S(=O)(=O)c3ccccc3)CC2)C1 23108323 LNNDGFAQGDUIQT-SFHVURJKSA-N 460.556 0.751 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)O)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 32594484 NLQCFUUQXJHDPI-WXRGLTTHSA-N 467.427 0.420 0 40 JCAB COCCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCN3CCC[C@@H]3C1)c(=O)n2Cc1ccccc1 95953036 HOZSXKFFQYFFRO-VQTJNVASSA-N 480.569 0.797 0 40 JCAB C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 100162565 HDJCUHTXLWMGAP-SCPSAXBQSA-N 488.544 0.880 0 40 JCAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)N1CCOCC1)C2 1549167793 RITUUBRFYQKIHA-NRFANRHFSA-N 469.586 0.915 0 40 JCAB CN1CC2(CCN(C(=O)c3cnn(C)c3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 2037946880 NMKMXFYJYVQNPZ-VQTJNVASSA-N 456.543 0.848 0 40 JCAB O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 3408476 JULITDBJOVRUDG-UHFFFAOYSA-N 460.468 0.104 0 40 JCAB CCCCNc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=O)c(=O)n1C 5940385 CTKNRTIQZGTDDJ-GFOCRRMGSA-N 483.478 0.954 0 40 JCAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2C1=O 9700477 RVFCVCWHEKJUPR-UHFFFAOYSA-N 475.479 0.762 0 40 JCAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1 13727612 AFRRPXKFRPCWHE-ZDUSSCGKSA-N 480.586 0.205 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)CC1 20802950 ZXWHXLJEYPGMRT-IBGZPJMESA-N 459.547 0.733 0 40 JCAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 32966962 HATLQXVCTATBQP-MRXNPFEDSA-N 459.532 0.404 0 40 JCAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1cnc[nH]1)C2 514287667 WWBRBAOIVXAWPF-VGRNTABGSA-N 469.542 0.590 0 40 JCAB CC(C)C(=O)N1CC(C(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)C1 643565820 KDHRRSJGTCYBBT-LEWJYISDSA-N 487.597 0.573 0 40 JCAB CCCCNc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=O)c(=O)n1C 5940383 CTKNRTIQZGTDDJ-IIVZCXTMSA-N 483.478 0.954 0 40 JCAB Nc1nc2c(nc(SCc3ccc(Cl)c(Cl)c3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 8970539 WTCDIFXBEJSAAH-SDBHATRESA-N 474.326 0.912 0 40 JCAB biogenic O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9489783 CSLVUENKDARNPY-QGZVFWFLSA-N 454.455 0.530 0 40 JCAB COc1ccc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCOCC1 12693246 DHBUQOJDXSPIMH-GOSISDBHSA-N 453.561 0.653 0 40 JCAB CCOC(=O)N1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 13013934 ZXUCUZGLUYECMS-UHFFFAOYSA-N 484.531 0.109 0 40 JCAB COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)cc1S(N)(=O)=O 13131141 VXIVBSKVZIQHHY-UHFFFAOYSA-N 455.514 0.852 0 40 JCAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCOCC2)cc1 17315141 CLABYWMTAXABMQ-UHFFFAOYSA-N 472.527 0.584 0 40 JCAB CS(=O)(=O)Nc1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224458816 DAJPUCKOGOZKEK-UHFFFAOYSA-N 483.568 0.888 0 40 JCAB Cn1c(=O)c2ncn([C@H]3CN(C(=O)CCc4nc5ccc(Cl)cc5[nH]4)C[C@@H]3O)c2n(C)c1=O 257279968 OIXZZJMDDABWJA-GJZGRUSLSA-N 471.905 0.340 0 40 JCAB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 8418895 CZGFLAQOJPXVRV-FLVROIOLSA-N 464.511 0.497 0 40 JCAB in-man O=C(NCc1ccccn1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9519488 MODVBKHUZVCNJD-IBGZPJMESA-N 476.511 0.023 0 40 JCAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCN(C(=O)c2ccco2)CC1 9882554 HXWJDYIEDCQOJA-UHFFFAOYSA-N 460.512 0.669 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 12925214 PJLKRRUMBMCLQL-INIZCTEOSA-N 484.600 0.499 0 40 JCAB O=S(=O)(c1cc2nsnc2c2c(S(=O)(=O)N3CCOCC3)cccc12)N1CCOCC1 16431474 ATYAICDHKKJETG-UHFFFAOYSA-N 484.581 0.886 0 40 JCAB CN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C 22921144 YUGIDVJZANTPKM-WGGBDISSSA-N 454.575 0.585 0 40 JCAB biogenic,in-vitro CCOC(=O)C1=C(CN2CCN(c3ncnc4c3cnn4C)CC2)NC(=O)N[C@H]1c1ccco1 40040209 KNUSHAPPARNFKK-SFHVURJKSA-N 466.502 0.950 0 40 JCAB COCCNC(=O)CCNS(=O)(=O)c1ccc(OC)c(N(C)S(=O)(=O)c2ccccc2)c1 95116999 WYYROZYHYYHVOT-UHFFFAOYSA-N 485.584 0.951 0 40 JCAB CC1(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@]2(C)[C@H]1[C@H](O)C[C@]13C[C@@H](CC[C@@H]12)[C@@](C)(O)C3 102227529 RGKNTHMUHXNDHJ-POUCWMNHSA-N 484.630 0.936 0 40 JCAB COc1ccccc1CN1CC2(C1)C(=O)N(CCCN1CCCC1=O)C(=O)[C@@H]1C[C@@H](O)CN12 225394237 OGQZFUTUWYAGOL-MOPGFXCFSA-N 456.543 0.066 0 40 JCAB biogenic,in-vitro COC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N(C)CC(=O)N(C)CCOc2ccccc2C(=O)N1 643567485 HPXKHBVOCOHZFV-WMZOPIPTSA-N 460.531 0.122 0 40 JCAB Cc1c(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)cnc2c1c(=O)n(C)c(=O)n2C 1625223053 CMKQZTGIISTFCA-ZDUSSCGKSA-N 459.528 0.682 0 40 JCAB Cn1c(=O)c2c(nc(Br)n2CCSc2nnnn2-c2ccccc2)n(C)c1=O 2375644 CXFCEZMOUCJHSN-UHFFFAOYSA-N 463.321 0.964 0 40 JCAB COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O 575426383 SILCEIJLEICBBH-QGZVFWFLSA-N 489.616 0.554 0 40 JCAB CN(C)c1cc(N2CC[C@](O)(CNCc3ccc(OCCN4CCOCC4)cc3)C2)ncn1 585273821 SBVJSVQFMRKXGB-DEOSSOPVSA-N 456.591 0.985 0 40 JCAB C[C@@H](NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](CCC(=O)O)C(N)=O 3851928 MAXISSRPUJZKHT-CACLPBFESA-N 478.590 0.829 0 40 JCAB biogenic CCN(C(=O)[C@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1 13106245 BVNAOCWFOSDXLQ-ZFWWWQNUSA-N 476.573 0.526 0 40 JCAB O=C(NCCN1CCOCC1)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 15894190 WGFFASBCXBZDDT-MTQWNXOMSA-N 450.539 0.941 0 40 JCAB biogenic C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc(N2CCOCC2)cc1 21854589 LARHELAPJSMBMY-OAHLLOKOSA-N 460.512 0.891 0 40 JCAB CN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)C1=O 23408880 WGGZUPGSORUWNM-UHFFFAOYSA-N 479.740 0.787 0 40 JCAB CCOc1ccc(-c2nnc(SCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2N)cc1 25448194 CXSTYSAOAWYYLB-INIZCTEOSA-N 480.616 0.481 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O 36386877 JHHQIVJDGCIKOH-UHFFFAOYSA-N 493.586 0.825 0 40 JCAB CCn1c(=O)c(C(=O)CN2CCN(C(=O)c3ccco3)CC2)c(N)n(Cc2ccccc2)c1=O 37227802 PALMKTSDVSKNDI-UHFFFAOYSA-N 465.510 0.894 0 40 JCAB COc1ccc(CN2C[C@@H](O)CNS(=O)(=O)c3ccccc3OC[C@]3(C[C@H](O)[C@H](O)C3)C2)cc1 108318194 UJQXUUFZDFHMNK-WWOUZDQESA-N 492.594 0.731 0 40 JCAB OCCOCCOCCOCCOCCOCCOCCOCCO[C@H]1CCCCO1 575419609 BMBLURHCJAQZLN-NRFANRHFSA-N 454.557 0.638 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCC[C@H](C(N)=O)C3)CC2=O)cc1 9671200 KQODAGHMSULVQK-HOTGVXAUSA-N 450.561 0.794 0 40 JCAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1 12390918 UPPZWPKNTRXJEB-NVXWUHKLSA-N 451.520 0.721 0 40 JCAB COCCNC(=O)CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 17814740 RVGLUXWTALDGDN-UHFFFAOYSA-N 454.332 0.507 0 40 JCAB CC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21 104530161 FCJTUYFPCAKATI-SFHLNBCPSA-N 488.651 0.795 0 40 JCAB CN1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C[C@]3(O)CCCN(c4cnccn4)C3)cc2)CC1 257235199 GWWGRSMPMAOIKJ-HSZRJFAPSA-N 488.614 0.516 0 40 JCAB CCn1cc(C(=O)N2CCCOc3ccccc3CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C2)cn1 1615155087 JUPVPDYRFUKCOJ-LUGTWXOSSA-N 491.585 0.611 0 40 JCAB Cc1nn(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9690169 SGIOQKMNVKQGJM-KRWDZBQOSA-N 466.585 0.897 0 40 JCAB O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 9828919 LDFYBJIMISMJFS-NRFANRHFSA-N 473.549 0.847 0 40 JCAB O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 25436325 HOOUPKGDPPEGSM-UHFFFAOYSA-N 472.995 0.693 0 40 JCAB CCn1cc(C(=O)N2CCN(C=O)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338408 CTJIDYKLRSOJBK-UHFFFAOYSA-N 488.614 0.945 0 40 JCAB COC(=O)c1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc(C(=O)OC)c1 102281215 MEJAEMDLDDBNOI-IYBDPMFKSA-N 460.439 0.917 0 40 JCAB CNS(=O)(=O)c1cccc([C@H](C)NC(=O)C(=O)Nc2ccc(C(=O)NCC(=O)OC)cc2)c1 524076640 GNHGAGLGMVWANG-ZDUSSCGKSA-N 476.511 0.313 0 40 JCAB CCN(CC)CCNC(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2COc2ccccc2C(=O)N1 643565137 DHAWBHDQIRNBJK-NSHGMRRFSA-N 487.601 0.521 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)n(C)c1=O 3232992 SUSYRSCLPHNKIK-UHFFFAOYSA-N 483.458 0.083 0 40 JCAB COCCN1C(=O)[C@@H]2[C@@H](CCC(=O)O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 9348554 QMHPJZFQZXHJPT-NFWAQSGPSA-N 466.288 0.681 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnnn2Cc2ccco2)c(=O)[nH]c1=O 11676849 HNZCMJWJFUGULH-UHFFFAOYSA-N 478.535 0.318 0 40 JCAB O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19098511 GYQXNDIIIRKPRP-UHFFFAOYSA-N 470.536 0.934 0 40 JCAB CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)CN(C)C)CC3)c(F)c2)C(=O)O1 40741128 QCJUVAWBUTUUML-KRWDZBQOSA-N 479.509 0.040 0 40 JCAB O=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1N1CCOCC1 49469434 XQGCESOBBMRPAG-UHFFFAOYSA-N 462.528 0.818 0 40 JCAB CCn1c(SCSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)nc2c1c(=O)n(C)c(=O)n2C 6286692 BZSPMHYORQJWAP-UHFFFAOYSA-N 492.587 0.063 0 40 JCAB biogenic C[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)n1cc(Cl)cn1 9355863 SRFXZBVHYQPYLN-KZJPANMKSA-N 484.951 0.152 0 40 JCAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1 13136282 SIUXLVOFORWKKN-UHFFFAOYSA-N 469.593 0.985 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1 14246218 UNQCYKXZWGTPSE-WMZOPIPTSA-N 486.612 0.973 0 40 JCAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1OC 20612192 IVYVMUFWZXLWBC-WUABMQKPSA-N 492.532 0.851 0 40 JCAB biogenic CCCCn1c(N)c(N(CC)CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O 21388048 KQGPKORCKAVLAH-MRXNPFEDSA-N 469.608 0.704 0 40 JCAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC[C@H]([C@H]1CCOC1)N1CCOCC1 26308197 NBUDGMQFAOITLG-PZJWPPBQSA-N 482.603 0.244 0 40 JCAB O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NCCN1CCOCC1 48311065 RECNKWBXPVTCFI-UHFFFAOYSA-N 452.577 0.430 0 40 JCAB COc1ccc(-c2cc(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)cc3o2)cc1 87492994 ZZFCDQFZXFIBBS-IFPLKCGESA-N 460.435 0.656 0 40 JCAB O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 5885450 QWDGLZHOPSUVIE-WWNBULGVSA-N 478.299 0.171 0 40 JCAB CCc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)nnc1N1CCOCC1 8720468 RGXJIGILQKWICO-UHFFFAOYSA-N 471.543 0.611 0 40 JCAB CN(C)S(=O)(=O)c1ccc(SCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)nc1 9127061 DSWWVOCVNYJXQD-HUUCEWRRSA-N 477.630 0.619 0 40 JCAB COc1ccc(S(=O)(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)cc1 19593676 NQEDQGFFHGDEQD-UHFFFAOYSA-N 455.923 0.444 0 40 JCAB CCN(C(=O)[C@@H](C)Sc1nnc(CCC(N)=O)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 32895044 NTBMPSNTAQYTPR-ZIAGYGMSSA-N 469.589 0.854 0 40 JCAB CN1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@]3(O)CCCN(c4cnccn4)C3)cc2)CC1 257220556 DLFCMJVTGPWZJT-QFIPXVFZSA-N 474.587 0.174 0 40 JCAB CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OCCN(C)C1=O 643565949 SCSMPEXCLNADJE-UGKGYDQZSA-N 496.568 0.316 0 40 JCAB CCN1CCN(C(=O)[C@@H]2CCC(=O)N(CC)CC(=O)NCCOc3ccccc3C(=O)N2)CC1 643569749 CPEQVJXBQMWLID-IBGZPJMESA-N 473.574 0.086 0 40 JCAB Cc1ccccc1N1CCC(O)(CN2CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C2)CC1 1615113733 VSJUSYAUVCGGNB-LJQANCHMSA-N 452.621 0.608 0 40 JCAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 12745860 VFFJEKJXYBAFHF-OXTHUFEASA-N 489.558 0.244 0 40 JCAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1 22610410 YWDKOCZFMYLASS-HNNXBMFYSA-N 467.486 0.495 0 40 JCAB CN(C)C(=O)CSc1ccccc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 40146894 HLQTVXAKVCZKSR-HNNXBMFYSA-N 489.641 0.142 0 40 JCAB O=C(c1cnccn1)N1CCN(CC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1 71792444 UPLFPBVHIUYHSR-UHFFFAOYSA-N 498.609 0.998 0 40 JCAB CC(=O)NCc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575425017 XBMOXFLUWPAXHO-MOPGFXCFSA-N 454.526 0.382 0 40 JCAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NC[C@H]1CCS(=O)(=O)C1 1889152051 FMJZUTLTSVAETL-GOSISDBHSA-N 498.605 0.604 0 40 JCAB CCCCn1c(N)c(N(CC)C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(=O)[nH]c1=O 9780629 ZWWIPPUGDKUKGR-QFIPXVFZSA-N 456.503 0.739 0 40 JCAB CS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc(I)cc1 10283873 XMOFVOPETZWXRQ-UHFFFAOYSA-N 451.286 0.358 0 40 JCAB Nc1nc2c(nc(SCc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 12662401 DMHWTHGLHWWWJP-SDBHATRESA-N 474.326 0.912 0 40 JCAB biogenic O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 13164122 KPELAGKOAKEAPE-KBAYOESNSA-N 495.579 0.432 0 40 JCAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)NCCCN1CCOCC1 22250417 NMEULMRNXJZOHR-UHFFFAOYSA-N 461.968 0.578 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C[C@@H](C)O1 30596312 UCARABDVCARYGC-GASCZTMLSA-N 461.562 0.118 0 40 JCAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)C1 31772792 OLCMKKLZKCLKNN-INIZCTEOSA-N 473.550 0.855 0 40 JCAB O=C(O)[C@@H]1CCCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1 32090608 GIOLNNNAAYUTBT-OAHLLOKOSA-N 455.508 0.762 0 40 JCAB CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1C 35384998 XZPMHFDRTOHQPV-UKRRQHHQSA-N 464.587 0.505 0 40 JCAB CC(C)OC(=O)[C@H]1OB(B2O[C@H](C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)O2)O[C@@H]1C(=O)OC(C)C 169807854 GDBJZTBFVNVAPH-VGWMRTNUSA-N 486.088 0.416 0 40 JCAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1 224239632 PWWXTOWSLSTMJK-UHFFFAOYSA-N 459.575 0.828 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 9712437 UTOAEBBSLNPRNI-UHFFFAOYSA-N 466.516 0.519 0 40 JCAB O=C(c1ccc(-c2nnn[nH]2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14168380 YWPUNWCFVXOMAI-UHFFFAOYSA-N 456.484 0.785 0 40 JCAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 14701746 WVRJXMGLNFRKMF-UHFFFAOYSA-N 496.611 0.891 0 40 JCAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc2c1 25104658 KDAWQIWBOVMDAQ-GJZGRUSLSA-N 495.579 0.758 0 40 JCAB NC(=O)Cn1c(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc2c1=O 57358758 ARHOYHIKCNLGMC-UHFFFAOYSA-N 473.530 0.918 0 40 JCAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc2oc(=O)sc2c1 62725212 IPTYNMRMHDIPRD-UVBQOVKKSA-N 497.478 0.889 0 40 JCAB CC(=O)N1CCN(C(=O)c2cncn2C)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615157155 CDANATVXTSDULV-FKBYEOEOSA-N 466.579 0.450 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4994331 SEEYXQVYXYGHNF-QSLWVIQJSA-N 492.692 0.556 0 40 JCAB CCOC(=O)Cc1sc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc1C 6194915 DMUARRKOUOCJAC-UHFFFAOYSA-N 466.545 0.572 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2cccs2)cc1 9600526 FXYVHPSQUKONSN-INIZCTEOSA-N 453.542 0.579 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccccc4)C3)s2)n(C)c1=O 13944324 QRBLILPCRQMBHT-LBPRGKRZSA-N 480.510 0.444 0 40 JCAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15958569 OVNMWEJNPBPDFJ-ODSAXCBOSA-N 462.462 0.601 0 40 JCAB biogenic CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1 20454214 HWZHVEWSCXMSRV-AWEZNQCLSA-N 468.561 0.734 0 40 JCAB CN(C)C(=O)c1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1 32932756 SKXFRBHDGXJJSN-UHFFFAOYSA-N 459.528 0.560 0 40 JCAB COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(CC(=O)NCCN(C)C)CC3)c(C)c12 35378138 PVGLMJSQPWFWSE-UHFFFAOYSA-N 458.559 0.783 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)NCCC(=O)N3CCN(C)CC3)CC2)cc1 40145367 UGSRTGJZEAROFZ-UHFFFAOYSA-N 494.618 0.261 0 40 JCAB O=S1(=O)CC[C@@H](N(CCNS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1 575424690 VKVUMSGAKVYNFG-MRXNPFEDSA-N 458.583 0.843 0 40 JCAB O=C(NC1CS(=O)(=O)C1)[C@H]1CN(Cc2ccnc(N3CCOCC3)c2)CC12CCOCC2 585101816 CDWIFKIHDBHWNY-LJQANCHMSA-N 464.588 0.060 0 40 JCAB COC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N(C)CC(=O)N2CCC[C@@H]2COc2ccccc2C(=O)N1 643566248 BCAKXFWVMDYFIX-NSHGMRRFSA-N 486.569 0.654 0 40 JCAB CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccnn3C)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1 2332242254 WEILYQWGTRICNE-JBACZVJFSA-N 467.574 0.711 0 40 JCAB CCOC(=O)CNC(=O)[C@@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1OC 6546561 MXDUSPJHOXLMJJ-LLVKDONJSA-N 463.516 0.856 0 40 JCAB COc1ccc(CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 12276997 RMKSJIQTGXYMDC-OQEHDIDLSA-N 467.471 0.868 0 40 JCAB CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 13510354 JZOPERLINZJOCY-UHFFFAOYSA-N 479.646 0.907 0 40 JCAB CCc1cccc(OC[C@@H](O)Cn2c(NCCN3CCOCC3)nc3c2c(O)nc(=O)n3C)c1 23115113 IVBXSBQHXACKIC-KRWDZBQOSA-N 472.546 0.582 0 40 JCAB CCCC[Sn]1(CCCC)O[C@@H]2[C@H](CO)O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1 195529147 OVOZSXIHVUKEON-IXGRKAJISA-N 476.118 0.648 0 40 JCAB N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O 4962303 HMNYAPVDRLKBJH-STQMWFEESA-N 476.349 0.560 0 40 JCAB in-vivo COc1cccc(NC(=O)N[C@@H]2[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1 5369536 MCALMTJVTGKXIO-WRTQPQOASA-N 496.469 0.900 0 40 JCAB O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9519491 QCYBCBUQBKGRSG-LJQANCHMSA-N 476.511 0.023 0 40 JCAB CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)N1CC(=O)NC(=O)C12CCCCC2 12756131 RUVWJOMQHWPMBS-UHFFFAOYSA-N 450.565 0.632 0 40 JCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c12 12786361 GIABLCJTUQGMGG-QGZVFWFLSA-N 488.614 0.823 0 40 JCAB CCN(CC)S(=O)(=O)N1CCN(CC(=O)NN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)CC1 21398755 QBEQIWSZMKOJCC-NRFANRHFSA-N 480.591 0.079 0 40 JCAB CCOC(=O)/C=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CC(=O)N1CCOCC1 23055059 XRUDLUZIYQQYRX-UOEITARKSA-N 468.478 0.542 0 40 JCAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 23102530 REZUIDAADRULBJ-SFHVURJKSA-N 483.616 0.235 0 40 JCAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 72403874 MXHLALFGTGHKRZ-QZTJIDSGSA-N 455.602 0.419 0 40 JCAB O=S1(=O)CC[C@H](NN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Br)cc2)C1 575425108 XNWDHIFALIYWGK-QWHCGFSZSA-N 487.419 0.319 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)COc2ccc(F)cc2)CCCCOC[C@H](O)[C@@H]1O 643585315 YDGSFNHRBGEEMK-FUDKSRODSA-N 470.538 0.819 0 40 JCAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9834107 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464.427 0.423 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4353257 WFUOWCBLXHATHL-FDKIHUSFSA-N 481.454 0.996 0 40 JCAB COCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C 12140406 PWRFVAYZNUJMCY-UHFFFAOYSA-N 475.527 0.566 0 40 JCAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 13150988 DTAYJHKMZRDNSO-SJORKVTESA-N 457.524 0.407 0 40 JCAB O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1 31416930 ZXZIQGYRHQJWSY-NKWVEPMBSA-N 476.168 0.141 0 40 JCAB C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)C[C@@H](C)O1 40086126 CLBAWGKZKJVOQF-IAGOWNOFSA-N 479.603 0.489 0 40 JCAB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O2 1570003464 CKUIQCNDOKEHGP-NXQLRASISA-N 450.484 0.862 0 40 JCAB COc1ccc(C(=O)N[C@@H]2[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 4990500 NHGYCXONZZAFHK-AIYVTKCESA-N 481.454 0.508 0 40 JCAB CCCn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c(=O)[nH]c1=O 9388174 KERSFXQJEPBMEN-UHFFFAOYSA-N 492.554 0.502 0 40 JCAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCCN1C(=O)CSC1=O 9515262 LMBHWNPAKAJYBA-UHFFFAOYSA-N 469.541 0.830 0 40 JCAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9600350 NSQJUFKNDMMZGS-FQEVSTJZSA-N 491.522 0.246 0 40 JCAB Cc1ccc(OC[C@@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C 10274163 DBHPKKGZWCPDLA-KRWDZBQOSA-N 456.547 0.242 0 40 JCAB O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 22828190 YCPIVZMARFISPD-UHFFFAOYSA-N 454.512 0.065 0 40 JCAB CN(C)S(=O)(=O)c1ccc(C(=O)NCC2CCN(C(=O)c3cccn(C)c3=O)CC2)cc1 44001090 UJZZHJKLFMJKEO-UHFFFAOYSA-N 460.556 0.918 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1C 575422058 KPKPYDMDKXCOJJ-HOTGVXAUSA-N 450.604 0.481 0 40 JCAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCC(C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 8791386 TYNZHTWVPXSMLI-FJBKBRRZSA-N 468.551 0.753 0 40 JCAB biogenic 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456.543 0.066 0 40 JCAB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@H](NC(=S)NCc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 252632636 VVSYQGBORQWETA-QSUVIHHLSA-N 496.538 0.734 0 40 JCAB Cc1nc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)ccc2n1C 257225451 FGGQUYCVPGVXIW-WTBBCNCBSA-N 450.503 0.803 0 40 JCAB CCN1CCN(C(=O)[C@@H]2CC(=O)N[C@@H](C(C)C)C(=O)NCCCOc3ccccc3C(=O)N2)CC1 643565852 QKIPRYLGTGDIQY-UGKGYDQZSA-N 487.601 0.379 0 40 JCAB COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)cc1 8624555 PZMWXDUZFXUACN-SGKWCMOWSA-N 469.538 0.653 0 40 JCAB biogenic,in-vitro CCn1cc(C(=O)N[C@@H](C)C(=O)NCCCN2CCCC2=O)c(=O)c2cc3c(cc21)OCO3 13623940 ZJZWFEIDCLVBAN-AWEZNQCLSA-N 456.499 0.997 0 40 JCAB CCCN1[C@H]2OC(C3O[C@@H]4[C@@H](O3)N(CCC)S(=O)(=O)N4CCC)O[C@@H]2N(CCC)S1(=O)=O 18080467 WTXJUPLAFYQRIQ-RUPPMWDTSA-N 498.624 0.401 0 40 JCAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 36354234 ZRFFVIIDRDDMJC-YCRPNKLZSA-N 492.554 0.902 0 40 JCAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 79480589 YBZMPSSMCYPMIG-HUUCEWRRSA-N 453.542 0.835 0 40 JCAB CC(=O)N[C@H]1[C@H](Oc2ccccc2C(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 97142193 SCBODCLFDMPUMA-ZGJYDULXSA-N 465.455 0.924 0 40 JCAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1 223032002 NPJLEAYWPSNKGG-UHFFFAOYSA-N 491.573 0.717 0 40 JCAB Cc1ccc2nc(COCC(=O)N3C[C@H](n4cc(C)c(O)nc4=O)[C@@](C)(O)C[C@@H](O)C3)[nH]c2c1 257243733 IIHNXFMFGCGCON-TWWFPWMWSA-N 471.514 0.544 0 40 JCAB O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1C=C(C(=O)N[C@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O 3840149 REICVVXRWRPVPY-ZJIFWQFVSA-N 472.420 0.522 0 40 JCAB biogenic,in-vitro COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 9600261 VMYTWPHQWYKERG-FQEVSTJZSA-N 477.539 0.526 0 40 JCAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 13691294 BPJCNECDXHKRAU-GFCCVEGCSA-N 473.554 0.756 0 40 JCAB CCOc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OCC 23821206 BNBFAGGNOKVRAP-ZDUSSCGKSA-N 461.519 0.605 0 40 JCAB Cn1cc(S(=O)(=O)N2CCN(c3nc4ccccc4n3Cc3ccccc3)CC2)c(=O)n(C)c1=O 38554524 GKCCBDGUJYSNJT-UHFFFAOYSA-N 494.577 0.993 0 40 JCAB CS(=O)(=O)N1CCN(C(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)o2)CC1 49448560 USDAGBDAGCRDDN-UHFFFAOYSA-N 450.546 0.927 0 40 JCAB COc1ccc2c(c1OC)O[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21 253613281 PCIXSTFFMHVOMF-UYYDWNGMSA-N 462.451 0.492 0 40 JCAB biogenic,in-vitro O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5885306 WJAWRIRCIFKHEV-ATIFRJIPSA-N 478.299 0.169 0 40 JCAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1 8719756 YFGNHHIDLAKQSA-CQSZACIVSA-N 455.471 0.987 0 40 JCAB O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600449 SGMXYDSHKZBPTE-GOSISDBHSA-N 453.467 0.787 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NCc3ccco3)c2)CC1 9633839 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3355181 BPAXBVCCOMPWDK-UHFFFAOYSA-N 457.512 0.572 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C1CC1 9819715 OWCRXFPSJCPSQN-UHFFFAOYSA-N 454.534 0.768 0 40 JCAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nnnn1-c1cccc(C)c1C 11623234 VGXDTESCGKWJEW-HNNXBMFYSA-N 466.589 0.523 0 40 JCAB CC(C)NC(=O)COc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC(=O)N(C(C)C)C1=O 11689682 SOTSYSFTPXTRPN-UHFFFAOYSA-N 482.559 0.788 0 40 JCAB Cn1c(=O)c2c(SCc3nc4ccccc4c(=O)n3CC(N)=O)nc(C(C)(C)C)nc2n(C)c1=O 14677748 BNEWCNJJZVUQLE-UHFFFAOYSA-N 495.565 0.812 0 40 JCAB C[C@@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 16021264 ICZRAHXRTKGLJB-MIABZVEXSA-N 453.426 0.856 0 40 JCAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCCCn1c(=O)c4c(ncn4C)n(C)c1=O)(C3)C2 18130270 XSEYVVZKCLEIFG-IWENEADUSA-N 457.531 0.842 0 40 JCAB O=CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 19961961 FOZPUMWNMWQAJF-MRXNPFEDSA-N 456.330 0.423 0 40 JCAB Cn1cnc2c1c(=O)n(CC(=O)N1CCN(Cc3nc4ccccc4s3)CC1)c(=O)n2C 23909178 YGTNCMNABVAAGN-UHFFFAOYSA-N 453.528 0.388 0 40 JCAB Cc1ccc2c(CC(=O)N[C@@H]3CO[C@H](Cn4cc(F)c(=N)nc4O)[C@@H](O)[C@H]3O)coc2c1C 1615119627 JBDZGOBHERKIJK-ZAWLATJESA-N 460.462 0.418 0 40 JCAB CN1CC2(CCN(C(=O)c3cnccn3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 2037946897 ULUZAMPLORVMKM-VQTJNVASSA-N 454.527 0.904 0 40 JCAB C=CCNC(=O)N[C@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N[C@@H](CCCNC(=O)C=C(C)C)C(N)=O 4201014 NQZVKYMCYKOJJR-WFXMLNOXSA-N 490.605 0.240 0 40 JCAB biogenic,in-vitro CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)CSCC(=O)O)CO[C@H]23)nn1 5412435 JWBRWOBTEMUBMH-ZCLUNYJNSA-N 461.544 0.551 0 40 JCAB biogenic,in-vitro O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14242583 FMYZWXZXKWIBPM-MRXNPFEDSA-N 475.658 0.797 0 40 JCAB CN(C)C(=O)[C@H]1CN(C(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c2ccccc2O1 21677469 NRKWLVCIRCZZKY-UYAOXDASSA-N 499.545 0.968 0 40 JCAB COCCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCCOC)[C@H]1c1ccc2c(c1)OCO2 33821636 CWUBYUVPEPMVTM-JZJXAQOMSA-N 452.456 0.834 0 40 JCAB Cc1noc(C)c1S(=O)(=O)NC[C@@]1(COc2ccc(S(C)(=O)=O)cc2)C[C@H](O)[C@H](O)C1 107430568 PHSCCDNIMBMCBQ-DZFIZOCASA-N 474.557 0.554 0 40 JCAB biogenic,in-vitro CCN1C[C@@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]32)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC 245377347 JVBLTQQBEQQLEV-XWPZCOJNSA-N 467.603 0.271 0 40 JCAB biogenic CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2C)n(C(C)C)c1=S 12898964 NHIATKZHLSGCHV-YHUYVZNPSA-N 466.560 0.999 0 40 JCAB CCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2CCOC)CC1 19973364 BZZSKMGSLXVLSO-FQEVSTJZSA-N 457.535 0.905 0 40 JCAB COCCN(C(=O)COC(=O)c1ccccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21938790 PGTHANNFWGJANJ-UHFFFAOYSA-N 453.455 0.399 0 40 JCAB O=C(O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 90624779 GYOXFFWLRKVJJX-ABSDTBQOSA-N 491.607 0.370 0 40 JCAB COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)CC1 8776222 MTTORSCWMRGHLK-DEOSSOPVSA-N 490.524 0.787 0 40 JCAB Cc1cccc(OC[C@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 9109504 WMIUTHXLLCSTRX-MRXNPFEDSA-N 453.503 0.870 0 40 JCAB Cn1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9847224 CXEYVNFERUKRSA-UHFFFAOYSA-N 467.577 0.562 0 40 JCAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H]1CCCN1S(C)(=O)=O)n2CCC 12507029 SGHRWHJBEIDASO-CYBMUJFWSA-N 455.537 0.564 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccncc4)CC3)cc2)CC1 23800753 WONJDAGHJHHNKF-UHFFFAOYSA-N 471.583 0.892 0 40 JCAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCCO)c2ccccc2)cc1 223537337 WBSKFDZSOQQJDM-OAQYLSRUSA-N 463.556 0.765 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(C)c1=O 3232780 IFJDIGSKSRCOQD-UHFFFAOYSA-N 450.451 0.489 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc1 9781489 JHAIKDPVIZGJIO-UHFFFAOYSA-N 453.546 0.854 0 40 JCAB CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 12996550 PBADHNKMROSCGO-GJZGRUSLSA-N 451.501 0.476 0 40 JCAB CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[C@H]1CO 72321312 MMWQATVYCCKYKC-WIYYLYMNSA-N 465.503 0.976 0 40 JCAB biogenic,in-vitro O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NC[C@@H](O)COc1ccc2c(c1)OCO2 512858125 ULBAWKAWCBKEBM-QGZVFWFLSA-N 453.451 0.343 0 40 JCAB O=C1OCc2c1cc1ccc(O)c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1c2-c1ccc2c(c1)OCO2 5811090 TXLXNBLWYBIYQL-USAZPXKYSA-N 498.440 0.790 0 40 JCAB CCOC(=O)CNC(=O)[C@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OCC 6631381 DXVNAQSWKKLAIY-NSHDSACASA-N 463.516 0.938 0 40 JCAB O=C1CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c2ccccc2N1 9284746 UHBMXTJJNRDKBV-UHFFFAOYSA-N 477.470 0.989 0 40 JCAB CC(=O)N1CCN(C(=O)CCC(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 9336883 XIYKUKGEQFAXFO-UHFFFAOYSA-N 464.588 0.689 0 40 JCAB COc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 9974876 HKSHAWXNGYPNID-QSUVIHHLSA-N 453.444 0.730 0 40 JCAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12140228 OMZKUMPKDVGECU-HXUWFJFHSA-N 493.513 0.767 0 40 JCAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1 36386291 LMFZJXNHXDBFRU-UHFFFAOYSA-N 493.630 0.154 0 40 JCAB CNc1ccc(S(=O)(=O)NC)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 58160038 WQQRMYJMEVZZCR-UHFFFAOYSA-N 462.575 0.688 0 40 JCAB O=C(O)CCOCCOCCOCCOCCNC(=O)c1cccc(N2C(=O)C=CC2=O)c1 104530355 OXPJWOCGFXBIRY-UHFFFAOYSA-N 464.471 0.387 0 40 JCAB COC(=O)CC(=O)[C@@H](C(=O)OC)[C@H](c1ccc(C)cc1)[C@H](C(=O)CC(=O)OC)C(=O)OC 245227762 ULXTUNAZINYDGM-ACDBMABISA-N 450.440 0.921 0 40 JCAB O=S1(=O)CC[C@@H](NN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc3cccnc23)C1 575426169 NSTLRPBSECWHGH-HUUCEWRRSA-N 459.571 0.104 0 40 JCAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(C3COC3)C[C@H]21 1534613803 YXYOLAXQMPGUCY-ZVDOUQERSA-N 460.556 0.164 0 40 JCAB COC(=O)C1=C(N)n2c(s/c(=C/c3ccc(O)cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc(O)cc1 4469751 QHCBZSOGQXULJQ-YTBHAWNYSA-N 480.498 0.571 0 40 JCAB CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@@H]2C[C@H](O)[C@H](CO)O2)cc1 5956325 LGGVWPOOAPXSTI-AVGNSLFASA-O 468.416 0.311 0 40 JCAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 8720553 SYSPZHOFULUYNS-UHFFFAOYSA-N 499.553 0.772 0 40 JCAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1 9600295 DBGNGSDKOJVQPP-HXUWFJFHSA-N 456.524 0.990 0 40 JCAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O 11315751 JMJGCMRXPLBZJY-HXUWFJFHSA-N 460.468 0.511 0 40 JCAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1 12603829 OKPVSLIGUNHREN-GKJHBJHPSA-N 473.505 0.570 0 40 JCAB biogenic,in-vitro C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 13552013 XZRUAFZWOQPGRR-BBRMVZONSA-N 478.575 0.405 0 40 JCAB O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14157882 AKJZRQGZXAPNNG-QZTJIDSGSA-N 471.601 0.089 0 40 JCAB O=C(O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 96034820 GYOXFFWLRKVJJX-UWVAXJGDSA-N 491.607 0.370 0 40 JCAB Cc1cccc(NC(=O)CNC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c1 104793812 FBVHUCWENIKCFN-WXRGLTTHSA-N 477.514 0.562 0 40 JCAB CCOc1cc(CN2C[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCOCC1 585274294 UYZAOWUPHOIUKR-GOTSBHOMSA-N 476.618 0.506 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 3244231 XNEUYNCGAXFJCN-UHFFFAOYSA-N 486.934 0.390 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccccc2)cc1OC 9576631 CWSPKSZUZFMTBM-OAQYLSRUSA-N 491.566 0.916 0 40 JCAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1 12529451 QKAVASDWKGQVBW-UHFFFAOYSA-N 488.522 0.902 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC(=O)NCc1ccco1 12530076 FMGVXKNJINPLLY-UHFFFAOYSA-N 464.500 0.383 0 40 JCAB C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 19077122 VXWFJVUCYJBLKS-JTQLQIEISA-N 499.552 0.187 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCN2CCOCC2)c(C)c1 22628473 IQZRIIUFHYOCMM-HXUWFJFHSA-N 496.630 0.304 0 40 JCAB COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)N3CCOCC3)c(=O)c2cc1OC 32123842 FCJMWZBWKYDADH-HNNXBMFYSA-N 464.544 0.510 0 40 JCAB biogenic C[C@H](OC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC(C)(C)C 32774541 MNONDTOJPUKIMC-GZBFAFLISA-N 456.517 0.428 0 40 JCAB CNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1 3452145 YDPHARUDRISLRY-UHFFFAOYSA-N 453.542 0.750 0 40 JCAB C[C@H](NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](CCC(=O)O)C(N)=O 3851926 MAXISSRPUJZKHT-MHFGQHQKSA-N 478.590 0.829 0 40 JCAB biogenic Nc1nc(O)c2c(n1)NC[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)N2 8627115 SVEJTXIHPDUQLZ-QWHCGFSZSA-N 459.463 0.520 0 40 JCAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)ccc1F 9519523 NIWLYNNOZFLTGB-GOSISDBHSA-N 450.492 0.699 0 40 JCAB O=C(NCCc1ccco1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9577383 NLQJWRYTPKFEJQ-KRWDZBQOSA-N 457.455 0.770 0 40 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CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16321718 VVSYQGBORQWETA-CRSSMBPESA-N 496.538 0.734 0 40 JCAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 21640303 PBOFUQYNXDLZDN-UYAOXDASSA-N 462.572 0.650 0 40 JCAB CS(=O)(=O)Nc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 32833517 QPUDPNFDFGFYAM-UHFFFAOYSA-N 475.570 0.880 0 40 JCAB CCOC(=O)C1CCN(C(=O)CN(C)C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1 58305368 BEIYLPXSXSOJKQ-UHFFFAOYSA-N 451.545 0.882 0 40 JCAB COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 390822384 QVGFPTYGKPLXPK-YPKABVRUSA-N 452.456 0.009 0 40 JCAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)COc3ccccc32)c(=O)[nH]c1=O 9349331 KHHGWNDRGDPSTO-UHFFFAOYSA-N 479.493 0.724 0 40 JCAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 12606132 TVLIUYWGNKBMME-KRWDZBQOSA-N 484.644 0.482 0 40 JCAB O=C(CN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 13503301 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CCCCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@H]1CCS(=O)(=O)C1 14186332 SZJCNIRGNMLOCG-UWJYYQICSA-N 489.558 0.245 0 40 JCAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 20546431 FBQKBKMMUCIWNI-YQYRJILISA-N 452.442 0.630 0 40 JCAB CNS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(CCOc3ccccc3)CC2)cc1 23805550 ZKJMWLCEHFYAFQ-UHFFFAOYSA-N 460.556 0.548 0 40 JCAB CCN(CC)c1c(C)nnn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5722674 ZNLIRWNOHWVJJA-KWLWEVDOSA-N 484.506 0.688 0 40 JCAB CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 8740246 GWCQPUMHZWNQBC-QJRASEFVSA-N 486.477 0.919 0 40 JCAB C[C@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 9110491 NRSJXVNZGWHJIU-AWEZNQCLSA-N 483.558 0.664 0 40 JCAB COc1ccc(OC[C@H](O)Cn2c(NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 10385890 YOKWAZQRIHOCFY-MRXNPFEDSA-N 466.498 0.889 0 40 JCAB CN(C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)[C@@H]1CCS(=O)(=O)C1 12530233 RDBPEGKGQOXBSK-CQSZACIVSA-N 477.516 0.866 0 40 JCAB Cc1nc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)CC2)cs1 23183131 OBGPQMJKFVVJBA-UHFFFAOYSA-N 463.585 0.530 0 40 JCAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1 36080475 VIIHVXZLSRAKML-UHFFFAOYSA-N 466.541 0.668 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccn3)CC2)cc1 36355042 AVHDRFINOLFWNK-LJQANCHMSA-N 457.556 0.618 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)c(O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 105833572 JWUAYYFDFWJBLD-XDWAVFMPSA-N 467.427 0.240 0 40 JCAB COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 585283629 SQGWOTIYGPCTHG-HSZRJFAPSA-N 485.528 0.239 0 40 JCAB CC(C)(C)c1ccc(C(=O)NCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)cc1 5759252 UJMYXLBESOXARZ-CVEARBPZSA-N 496.586 0.282 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NC[C@H]1CCCO1 8014726 JHYGWJMNVVJCSF-ZGPHFZTBSA-N 474.535 0.149 0 40 JCAB CCN(C(=O)COC(=O)c1c(C)nsc1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9244426 KCHWWUCEUPFKFA-UHFFFAOYSA-N 458.500 0.724 0 40 JCAB O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13115138 TWLUOGSWRMREFC-UHFFFAOYSA-N 486.506 0.808 0 40 JCAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 13150947 DAHYNHJEPAGJJP-SJORKVTESA-N 473.979 0.921 0 40 JCAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1 13511244 KPCPAWRIOCRFGL-UHFFFAOYSA-N 460.446 0.250 0 40 JCAB Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccc(Cl)c(S(=O)(=O)NC3CC3)c1)c(=O)n2C 14094282 QWTBKQRTJDBGKW-UHFFFAOYSA-N 495.945 0.775 0 40 JCAB O=C(c1ccc(-n2ccnc2)nc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 25249211 PIVLYLRGLJTKDJ-UHFFFAOYSA-N 483.554 0.646 0 40 JCAB Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2C[C@@H](O)CO)n(C)c1=O 57396040 OPOFBGVNAGDAMO-HXUWFJFHSA-N 463.538 0.989 0 40 JCAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2O1 72325208 AZHXYFLWXFJXEO-CQSZACIVSA-N 452.529 0.846 0 40 JCAB biogenic O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 245237000 AOVXEDRSIHPICO-SCTDSRPQSA-N 484.600 0.817 0 40 JCAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1ccc2c(c1)OCO2 2659922 ALUVGRYWMXRZGA-UHFFFAOYSA-N 464.452 0.937 0 40 JCAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1 9186412 LIOIXFAKMKOOBK-FQEVSTJZSA-N 486.550 0.299 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)n(C)c1=O 9580408 OGKYCLRYAVXNRX-UHFFFAOYSA-N 454.468 0.739 0 40 JCAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13128249 ZFDAJOGIEYGMDN-OAHLLOKOSA-N 468.561 0.604 0 40 JCAB Cc1ccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1S(=O)(=O)N(C)C 15633926 RYVAIZFPPNZKRP-UHFFFAOYSA-N 462.532 0.411 0 40 JCAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1 17638258 ZJAMSHQQIGVYGR-KRWDZBQOSA-N 471.601 0.220 0 40 JCAB CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1 36370482 NEHMUONKSHERFM-UHFFFAOYSA-N 460.922 0.810 0 40 JCAB COC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 102860776 PIFACHFDUZOVPG-VRRLNDPFSA-N 481.454 0.508 0 40 JCAB CS(=O)(=O)NCC(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643579149 UVOLJJKNJZPKSD-UHFFFAOYSA-N 467.588 0.842 0 40 JCAB COc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)ccc1OCCCN(C)C 2037924070 BLUMILPOMJXVSD-IRLDBZIGSA-N 464.588 0.820 0 40 JCAB CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)CC1 5360103 ROHPMGMNCCSHEY-HNNXBMFYSA-N 462.938 0.279 0 40 JCAB O=C1NC(=O)[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)N1 8882411 LYZDGZQOXSZVLJ-CYBMUJFWSA-N 464.422 0.406 0 40 JCAB CC(Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CCCN21)=C1C(=O)NC(=O)NC1=O 9348494 BDXXFLOETZVOLV-HNNXBMFYSA-N 480.481 0.300 0 40 JCAB CCOc1cc(C(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)ccc1OCC(=O)N1CCOCC1 11441527 QSUMKWOHTRQKIJ-QFIPXVFZSA-N 498.554 0.173 0 40 JCAB Cc1c(NC(=O)[C@H](C)N2CCN(C(=O)N3CCOCC3)CC2)c(=O)n(-c2ccccc2)n1C 12801755 ZGUHIXUGEZGIJH-SFHVURJKSA-N 456.547 0.881 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)NCCN3C(=O)CSC3=O)CC2)cc1 13000009 WKSFQJIHPHJBLM-INIZCTEOSA-N 468.601 0.892 0 40 JCAB COc1ccc(NC(=O)CSc2nc(N)nc(N)n2)cc1S(=O)(=O)N1CCCCC1 13040917 FXLCOOVZDLCQCD-UHFFFAOYSA-N 453.550 0.950 0 40 JCAB CCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@H]1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 100767688 YOTUXHIWBVZAJQ-VCDUNCIKSA-N 467.603 0.271 0 40 JCAB C/C(=C\CO)CC[C@H]1[C@@]2(C)C[C@@H](O)C[C@@](C)(CO)[C@H]2[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C[C@@]1(C)O 1549184130 CMXGPNPYRXWKRP-PVDGZWPQSA-N 488.618 0.076 0 40 JCAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1425943 BFJRXQPNRWLQMV-UHFFFAOYSA-N 495.579 0.981 0 40 JCAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9172180 NBLVHRNHTVMWIC-UHFFFAOYSA-N 470.511 0.970 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O[C@@H](C)C(=O)NC(N)=O)n2C 9587304 WWKFYKXVQWPTQM-LBPRGKRZSA-N 453.521 0.663 0 40 JCAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1 12907650 IWSFMUOOLBFTSU-UHFFFAOYSA-N 460.468 0.673 0 40 JCAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O 12995418 FVHSAYCQUPDRGX-YKSBVNFPSA-N 484.578 0.938 0 40 JCAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2cccc(F)c2)CC1 20465515 ZIVLUUFIRLMNCK-WZYRSQIMSA-N 459.518 0.876 0 40 JCAB biogenic,in-vitro CCn1c(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 22799901 LSIPAKYEKAYMIV-INIZCTEOSA-N 469.633 0.611 0 40 JCAB CS(=O)(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1 36360959 LXHIZDOTDUNFDY-GOSISDBHSA-N 452.489 0.674 0 40 JCAB CNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)CC1 36386356 HFYSIOGYRDXLLP-UHFFFAOYSA-N 493.630 0.202 0 40 JCAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 101468377 MPMVQDYAMNQFFZ-WNRNVDISSA-N 485.628 0.579 0 40 JCAB Cc1ccccc1N1CCC(O)(CN2CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C2)CC1 1615113719 VSJUSYAUVCGGNB-IBGZPJMESA-N 452.621 0.608 0 40 JCAB Nc1nc(O)c2c(n1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc1)N2C=O 8997303 GOQSXAYRWFUXOD-KGLIPLIRSA-N 487.473 0.071 0 40 JCAB biogenic Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 9032747 SIZFWIYHGBGLIB-UHFFFAOYSA-N 474.495 0.430 0 40 JCAB CNC(=O)[C@H]1CN(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c2ccccc2O1 9952829 OXEHFPGABZYCOA-JPYJTQIMSA-N 450.451 0.756 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 15358161 VTIRVXQAPYJCKR-UHFFFAOYSA-N 475.570 0.038 0 40 JCAB CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]1O 17355244 KEDRIBZBPYBFRY-TXZYKDCPSA-N 474.510 0.094 0 40 JCAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 35268045 XERYVGGOGPVLKV-LJQANCHMSA-N 483.612 0.374 0 40 JCAB COC[C@@H]1O[C@H](O[C@H]2OC(=O)C([C@H](O)c3ccccc3)=C2c2ccccc2)[C@H](NC(C)=O)[C@H](O)[C@@H]1O 35270824 UCFGUMMLHWLLKJ-WIRXJKMXSA-N 499.516 0.671 0 40 JCAB biogenic,in-vitro CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1OC 35385130 NGMBRLBWLRPQCO-TZMCWYRMSA-N 480.586 0.205 0 40 JCAB CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@@H]23)[C@@H]14 103892926 JVBLTQQBEQQLEV-SVTDEOHVSA-N 467.603 0.271 0 40 JCAB biogenic COc1cc(/C=C/C(=O)O[C@@H](C(=O)O)[C@@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc(OC)c1O 207818684 OGOVVRHSMHRFIK-KDYWJBCZSA-N 478.406 0.889 0 40 JCAB biogenic,in-vitro Cc1nc2ccccc2n1CCC(=O)N1CC[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 257344744 ZYNAMGPFZRAGQY-UUOWRZLLSA-N 479.541 0.707 0 40 JCAB COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O 575426382 SILCEIJLEICBBH-KRWDZBQOSA-N 489.616 0.554 0 40 JCAB C[C@@]1(O)CCN(C(=O)CC[C@@]2(c3ccc(F)cc3)NC(=O)NC2=O)C[C@H]1n1ccc(O)nc1=O 2037880179 MTGZMUCTJLALPM-RTOPAQNCSA-N 473.461 0.128 0 40 JCAB CN(C)S(=O)(=O)c1cccc(C(=O)NCCNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1 3202841 YKOGIADMPKRKDJ-UHFFFAOYSA-N 482.584 0.347 0 40 JCAB Cc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)NCC(=O)O)c(=O)oc2cc(O)c(Cl)cc12 8790310 WMAGDLPHMLGPPT-AWEZNQCLSA-N 496.904 0.527 0 40 JCAB biogenic C[C@H](C(=O)NCCN1C(=O)CSC1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12792188 WXDKMDDGGBHCHB-PBHICJAKSA-N 462.528 0.171 0 40 JCAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3nc(OC)nc(OC)n3)CC2)cc1 13565654 NOIUJDRPUNHAPP-SFHVURJKSA-N 458.519 0.730 0 40 JCAB COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)c1 22609819 VIMOAGTVBJPDAY-HXUWFJFHSA-N 496.568 0.577 0 40 JCAB CN1CCN(CCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)CC1 22933892 RHLIHJATQFKHEM-UHFFFAOYSA-N 494.399 0.811 0 40 JCAB COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1O 31164103 SSVHQKZUFBBLJY-OELQVNMVSA-N 462.407 0.792 0 40 JCAB biogenic,in-vitro CCCCCn1c(-c2ccncc2)nn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)c1=S 35590933 KDWMQRGEKPTREF-ATIFRJIPSA-N 451.549 0.782 0 40 JCAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c2)C[C@H](C)O1 36188433 DMJCNHVPTYUVCX-YQQAZPJKSA-N 488.584 0.287 0 40 JCAB Cn1c(=O)c2c(nc(NCCNC(=O)c3ccccc3)n2CC(=O)NC(C)(C)C)n(C)c1=O 57698321 NPVXLTDZCOMYFY-UHFFFAOYSA-N 455.519 0.190 0 40 JCAB COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C)C[C@H]4C(=O)NC[C@H]2O3)nn1 253401521 NCYDQVRJGSLSRZ-DEXHYYOUSA-N 498.584 0.868 0 40 JCAB CC(=O)OC[C@@H]1O[C@H](O)[C@@H]2NC(=O)c3ccccc3COC(=O)[C@]1(O)[C@H]2OCc1ccccc1 675082770 ILNGPGUEQUHVKE-BYZHILJSSA-N 471.462 0.439 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)c(=O)n(C)c1=O 3288130 DCMMTFBHSAYKCJ-UHFFFAOYSA-N 484.440 0.863 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 9953759 PBOJSWJEMQKJON-NRFANRHFSA-N 480.543 0.765 0 40 JCAB CS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 12781916 FKUMMAWBKPUQHT-UHFFFAOYSA-N 451.592 0.127 0 40 JCAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13016391 JSYLENDZLQLFDW-UHFFFAOYSA-N 486.506 0.637 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 31807298 JAEPIZUOOUPREL-HNNXBMFYSA-N 479.534 0.260 0 40 JCAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](CC(=O)Nc2ccc4c(c2)OCCO4)C(=O)N3)CC1 36559028 OGMIAKFWDXBXLX-ZDUSSCGKSA-N 468.470 0.307 0 40 JCAB CC(=O)OC[C@@H]1O[C@H](n2c(Br)nc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 105102841 HRCLVNMFELGYPE-OXUWNYNTSA-N 472.252 0.495 0 40 JCAB O=C(NCCCN1CCOCC1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 408614255 AESVSMKKFWINPM-LJQANCHMSA-N 474.558 0.116 0 40 JCAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600430 UDEIAXDLVXYJSY-KRWDZBQOSA-N 457.430 0.884 0 40 JCAB CCCCN(C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)[C@@H]1CCS(=O)(=O)C1 9665800 HXZIWGZAGIIDTI-MRXNPFEDSA-N 459.590 0.449 0 40 JCAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1 13106240 BVNAOCWFOSDXLQ-HIFRSBDPSA-N 476.573 0.526 0 40 JCAB Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1 13690451 AEIVBABWUMNSCA-LBPRGKRZSA-N 450.560 0.163 0 40 JCAB O=C([C@@H]1CN(C(=O)CNC2=NS(=O)(=O)c3ccccc32)c2ccccc2O1)N1CCOCC1 14231326 SWWNOWJROUZCHE-SFHVURJKSA-N 470.507 0.378 0 40 JCAB CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 19818662 ZLCVJIHFVMBUBN-KRWDZBQOSA-N 455.481 0.999 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc(Br)cn3)[C@@H]2SC1 22709023 RCTXJSDDXBBPBK-NVNFVWPKSA-N 473.305 0.508 0 40 JCAB CN(CC(=O)N(CCN1CCOCC1)c1nc2c(S(C)(=O)=O)cccc2s1)S(C)(=O)=O 38845929 MDKFFJQLYWWWQM-UHFFFAOYSA-N 490.629 0.256 0 40 JCAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 72405732 UQHXQAXGKLKNOA-GOSISDBHSA-N 455.602 0.419 0 40 JCAB COCCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCCOC)[C@H]1c1ccc2c(c1)OCO2 33821635 CWUBYUVPEPMVTM-JYLXEMOASA-N 452.456 0.834 0 40 JCAB C[C@@H]1CN(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)C[C@@H](C)O1 95349887 BUURWEONOHHXCZ-WOJBJXKFSA-N 495.646 0.823 0 40 JCAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCc1ccc2c(c1)OCO2 2626450 DONLSBLNPLAZQG-UHFFFAOYSA-N 478.479 0.615 0 40 JCAB CC(=O)NCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1 12573108 LJFSJUBZNLWBBL-UHFFFAOYSA-N 467.511 0.832 0 40 JCAB Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)Cc2ccc(F)cc2)cc(=O)n(C)c1=O 13592774 MPFCBWLXEQHCHX-HXUWFJFHSA-N 452.486 0.810 0 40 JCAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)NCc1ccco1 23248524 VMBCMPNQJUDBKU-UHFFFAOYSA-N 469.542 0.625 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3cccs3)CC2)C[C@@H](C)O1 26192503 FACBMQOXVPEGPV-GASCZTMLSA-N 459.594 0.046 0 40 JCAB CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1 36370491 OWFSFSCHCZXUSC-UHFFFAOYSA-N 454.531 0.741 0 40 JCAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CCCN(C(=O)c2ccccn2)CC1 69946397 SRBVPOOFXOWOCX-INIZCTEOSA-N 457.556 0.855 0 40 JCAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCS(=O)(=O)C1 101482231 UONDVTWVTBCMGU-IXDOHACOSA-N 471.601 0.191 0 40 JCAB CN(C(=O)c1cccc(OCCCN)c1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)nc(N)nc32)[C@H](O)C1 257209286 BPTMYTCCJFSJSI-XSSDXNQZSA-N 484.561 0.135 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](SC2=NC(=O)CS2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5540681 VBCOZGGZAXMRCW-TXUJKZCJSA-N 463.486 0.432 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1 9489536 LFPRJTWKZVVECH-SFHVURJKSA-N 463.560 0.478 0 40 JCAB COc1ccccc1-c1nc(S[C@H](C(C)=O)C(=O)N(C)C)c2c(=O)n(C)c(=O)n(C)c2n1 9517560 DKMOGXUBWUOUTB-OAHLLOKOSA-N 457.512 0.841 0 40 JCAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600436 GMUVXGDPCDXNBC-IBGZPJMESA-N 483.493 0.796 0 40 JCAB COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 12660067 DWDIISAYNDWVDF-ZGJYDULXSA-N 481.454 0.543 0 40 JCAB biogenic O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)N1CCNC1=O 12745003 CAIKMNWHNYTDHL-UHFFFAOYSA-N 465.757 0.961 0 40 JCAB Nn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 22764410 VCHQEICYMXKWLV-HNNXBMFYSA-N 484.579 0.133 0 40 JCAB CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C)c2ccccc2)c(=O)n3C)CC1 23108363 MYVHOEOUCQZYLC-UHFFFAOYSA-N 464.526 0.735 0 40 JCAB Cn1c(=O)c(C(=O)CSc2nnc(CN3CCCC3=O)o2)c(N)n(Cc2ccccc2)c1=O 32691576 GVTIBQCIHYRYGM-UHFFFAOYSA-N 470.511 0.658 0 40 JCAB O=C(CN1CCN(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1)N1CCOCC1 35355212 LUKYSKZYWMIXHB-NRFANRHFSA-N 472.586 0.988 0 40 JCAB CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 38290638 DUXJAHFLYZUOPT-UGVAJALESA-N 477.422 0.366 0 40 JCAB in-vitro COC(=O)CCNC(=O)[C@H](CCSC)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1 46086412 YFLJHXSVFVNWQM-HNNXBMFYSA-N 469.560 0.741 0 40 JCAB CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCN(CCNS(=O)(=O)N3CCOCC3)CC2)c1 58227224 XAEHTRLARUQVLQ-UHFFFAOYSA-N 481.619 0.596 0 40 JCAB CCOC(=O)C1CCN(C(=O)Cn2cnc3nc(N4CCN(CC)CC4)sc3c2=O)CC1 67225950 JKCBTMBOYMDESG-UHFFFAOYSA-N 462.576 0.797 0 40 JCAB COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c1 575425082 XMSZKOMQLZXTGY-NXEZZACHSA-N 495.790 0.634 0 40 JCAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 13148009 KRWVVJXLQCUMDY-MRXNPFEDSA-N 459.590 0.483 0 40 JCAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C 18099459 SHVPWCSJKSMGEF-UHFFFAOYSA-N 459.528 0.945 0 40 JCAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1C 34886401 BFKZGAJBZCSWNH-SFHVURJKSA-N 457.618 0.530 0 40 JCAB CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1 1671007454 CVGRWGPWBBPUTI-UHFFFAOYSA-N 453.546 0.870 0 40 JCAB O=C1NCCC[C@@H]1NC(=O)[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(F)cc1 5415639 VPVGQFUNTOOPHQ-VQTJNVASSA-N 488.541 0.736 0 40 JCAB biogenic,in-vitro CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(CC)cc2)CC1 20676811 QXINDABWZXXXHD-LJQANCHMSA-N 459.547 0.679 0 40 JCAB COc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c(OC)c1 22504465 GGRGRXTYQJTCNQ-UHFFFAOYSA-N 468.514 0.796 0 40 JCAB COCCCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2C(=O)N1 643565985 NJLJRRVFGPOWRM-SFTDATJTSA-N 496.564 0.564 0 40 JCAB Nc1nc(SCC(=O)c2ccc(Cl)cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4705727 QDBRUZPWLQYBHM-XZBIERFOSA-N 451.892 0.648 0 40 JCAB Cn1c(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc(=O)n(C)c1=O 13606873 LREYZWFNXWGRHE-IBGZPJMESA-N 456.524 0.290 0 40 JCAB CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13719750 RLRGPLLSNRJAOC-CQSZACIVSA-N 464.587 0.587 0 40 JCAB CCOc1ccc(NC(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1 2631804 IZOCLEMWJOKOSQ-UHFFFAOYSA-N 461.500 0.918 0 40 JCAB Nc1nc(O)c2c(n1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc1)N2C=O 8997305 GOQSXAYRWFUXOD-KBPBESRZSA-N 487.473 0.071 0 40 JCAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 9126868 AZEXNOLDLSBURH-NSHDSACASA-N 492.535 0.957 0 40 JCAB C[C@@]1(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCS(=O)(=O)C1 9173385 NDPWAFKJLIWRNB-LJQANCHMSA-N 458.558 0.552 0 40 JCAB COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 12080659 DRBRJWVVZUTDBM-FQEVSTJZSA-N 493.538 0.492 0 40 JCAB COc1ccccc1C(=O)NCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 20889242 DAQTZJAUIDCKST-UHFFFAOYSA-N 480.477 0.342 0 40 JCAB CCCCn1c(N)c(N(CC)CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O 24956139 HACBUPPISVKANH-KRWDZBQOSA-N 477.587 0.966 0 40 JCAB NC(=O)CN1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)CC1 25518168 NYIRNQZRKQNRKJ-LBPRGKRZSA-N 479.422 0.730 0 40 JCAB Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc4c(c3)nc(C)n4C)C[C@H]2O)c(=O)nc1O 257260306 LCGSVHVROCKQLF-XKDCRVNJSA-N 455.515 0.869 0 40 JCAB NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)N3CCN(C(=O)CN4CCCC4)CC3)c2)C1 557607233 RCUBYINLJBJTFY-QFIPXVFZSA-N 470.618 0.834 0 40 JCAB CC(=O)N1CCN(C(=O)[C@@H]2CCCCN2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643551342 DNWBTXXTVWYDPW-WBADGQHESA-N 471.639 0.769 0 40 JCAB CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)[C@@H]2SC1 2151316 PZPZLYAELPRKDH-DCGLDWPTSA-N 459.484 0.221 0 40 JCAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C[C@H]1CCCO1 9581141 ANJAHEGFNSKBGV-OAHLLOKOSA-N 482.588 0.912 0 40 JCAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)n2CCC 23022553 RYFFEJBIXTYNDN-AWEZNQCLSA-N 469.564 0.811 0 40 JCAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)N[C@H]3CCS(=O)(=O)C3)co1)CC2 71284451 QHVNIUKXUWSGEM-KRWDZBQOSA-N 492.550 0.897 0 40 JCAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 2645904 GMWWCQNDOJAMKF-UHFFFAOYSA-N 485.515 0.924 0 40 JCAB CNS(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)ccc1C 9664592 XFIJSUAHXUYVMF-OAQYLSRUSA-N 498.525 0.285 0 40 JCAB Cc1cc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)no1 11642783 ZFOLFRGKISLGMU-NSHDSACASA-N 456.502 0.873 0 40 JCAB O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 17635776 ZBKPOWODEBXTNS-HNNXBMFYSA-N 458.558 0.552 0 40 JCAB COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccc2)cc1 20465782 LCWJSBGVPNCPSC-CLAROIROSA-N 450.557 0.637 0 40 JCAB biogenic,in-vitro CN(C(=O)COC(=O)c1cccnc1N1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 25637916 CDSPRHMSCFLAHT-UHFFFAOYSA-N 478.509 0.982 0 40 JCAB O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c[nH]c2c1 31820542 VQUCXRTZYOTGIE-VFNWGFHPSA-N 492.554 0.902 0 40 JCAB Cn1cc(C(=O)N2CCN(C=O)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337214 JKHKEZHCCPRAMK-UHFFFAOYSA-N 480.978 0.499 0 40 JCAB Cc1cn([C@H]2CC3(CCN(C(=O)[C@@H](N)Cc4ccc(O)cc4)CC3)OC[C@]2(C)O)c(O)nc1=O 257228273 FTFZDTHDQSVNAM-YDHSSHFGSA-N 472.542 0.607 0 40 JCAB O=C(NC[C@]1(O)CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O)c1cscn1 257317394 VJOTVQGHQCDHFF-NFBKMPQASA-N 490.582 0.108 0 40 JCAB COc1ccc(C)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C(Cl)(Cl)Cl 575425562 ZUJHMDOCVXUGTK-NXEZZACHSA-N 479.791 0.934 0 40 JCAB COCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 585282406 JOCNYTLIUXJNKC-NRFANRHFSA-N 491.557 0.289 0 40 JCAB CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC[C@H](O)C2)NC(=O)c2ccccc2OCCN(C)C1=O 643582491 BYWRSGCWQHEFLB-IHPCNDPISA-N 488.585 0.540 0 40 JCAB C[C@H](Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)[nH]c(=O)c2n1 1698168 VNZCGWSZJOIBAK-JOYOIKCWSA-N 455.431 0.516 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1 8684637 FXKCPWRNMAGRPR-LJQANCHMSA-N 477.587 0.868 0 40 JCAB Cc1ccccc1N(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)S(C)(=O)=O 9254375 FFPWBXCLWJAABS-UHFFFAOYSA-N 471.539 0.905 0 40 JCAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)ccc1F 9519522 JECVHQJHWJYSJF-SFHVURJKSA-N 450.492 0.699 0 40 JCAB CNS(=O)(=O)Cc1ccc(CNC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cc1 9806708 PYEAUDKQZAFREN-UHFFFAOYSA-N 463.560 0.213 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)CC1 14128550 KWMZRUIKZPERHO-RBZFPXEDSA-N 467.548 0.625 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1 24573566 NCUNSMOJBUIRGH-QGZVFWFLSA-N 474.605 0.023 0 40 JCAB O=C(NC[C@@H](O)CN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 40150334 VBKZWTDQCLUVNH-MRXNPFEDSA-N 472.523 0.256 0 40 JCAB CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 103957294 YOTUXHIWBVZAJQ-QUMDJPJUSA-N 467.603 0.271 0 40 JCAB Nc1nc(O)c2c(n1)NC[C@@H](CNc1ccc(C(=O)N[C@H](CCCC(=O)O)C(=O)O)cc1)N2C=O 8997304 GOQSXAYRWFUXOD-ZIAGYGMSSA-N 487.473 0.071 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccnc3)c2=O)=C(C(=O)OC)[C@@H]1c1cccnc1 12466914 WPEUCVGEHXJKLN-AAGJOFLKSA-N 464.503 0.340 0 40 JCAB NC(=O)CCS(=O)(=O)CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 16525881 CTTZQXSLHKQYMT-UHFFFAOYSA-N 491.941 0.955 0 40 JCAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1 24750548 DIGNRHRGKMDSPW-UHFFFAOYSA-N 478.458 0.812 0 40 JCAB CC(=O)N[C@H]1[C@@H](Oc2ccc3oc(=O)sc3c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 62725214 IPTYNMRMHDIPRD-FKICDVMDSA-N 497.478 0.889 0 40 JCAB CN(C(=O)CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257201646 AIKVFBHFXHPACQ-MYJYVVNQSA-N 462.522 0.713 0 40 JCAB CCn1c(CCC(=O)N2C[C@H](O)[C@@H](n3cnc4c(=O)n(C)c(=O)n(C)c43)C2)nc2ccccc21 257256502 KLSXNPMMZGIGPU-IRXDYDNUSA-N 465.514 0.180 0 40 JCAB CCn1nc(C)c(C(=O)NC[C@H]2OC[C@@H](n3cc(C)c(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1C 2037977936 YKGNDAPIQJJGRQ-XYVMCAHJSA-N 461.519 0.981 0 40 JCAB C[C@H](Nc1nc(SCc2ccccc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1)C(=O)O 4946638 HGZBHFUPRNPLEZ-HLHAVSFDSA-N 461.500 0.615 0 40 JCAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1 8918229 GBLJEXYDOFZLFJ-HNNXBMFYSA-N 456.540 0.481 0 40 JCAB biogenic CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C2=O 13057957 UOQKZWRFHDOPAR-UHFFFAOYSA-N 450.517 0.853 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1 14246532 HUFLTGMACASWSE-KRWDZBQOSA-N 474.605 0.023 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)cc3Br)[C@H]2SC1 22566339 DYNAVYILMGCIMN-IINYFYTJSA-N 459.278 0.098 0 40 JCAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCO2 27200814 HRJAQEIZOWJGEH-UHFFFAOYSA-N 467.450 0.956 0 40 JCAB NC(=O)CCCCCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 32777617 GRXWFNDSNHFPJU-CQSZACIVSA-N 466.585 0.838 0 40 JCAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 32932753 PVWDYNNATBKIQR-OAHLLOKOSA-N 471.539 0.983 0 40 JCAB CN1[C@@H](CCC(=O)N2CCCC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(S(C)(=O)=O)cc1 35442389 VEZYKGKUJQOQTN-DWLFOUALSA-N 462.616 0.866 0 40 JCAB biogenic,in-vitro Cc1c(C)[n+]([O-])c([C@H](c2cccc(Br)c2)C2C(=O)NC(=O)NC2=O)n1CCO 524734724 HSHNAKAXVFMDBK-CYBMUJFWSA-N 451.277 0.607 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 4794253 UCMZDYZTPCYKOA-HNNXBMFYSA-N 495.989 0.775 0 40 JCAB CC[C@@H](C)N(C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2)[C@H]1CCS(=O)(=O)C1 9612617 YWVGORFAXHOFLT-HIFRSBDPSA-N 454.501 0.503 0 40 JCAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12004705 MBSXPNUCECTXDB-CQSZACIVSA-N 452.576 0.433 0 40 JCAB O=C([C@@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCOCC1 16964723 VDHNVPFJKASHIM-SFHVURJKSA-N 458.496 0.137 0 40 JCAB C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)C[C@@H](C)O1 32809851 OSZMMYCVLCUEAF-TVFCKZIOSA-N 470.592 0.050 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Cn1nnc(-c2cccs2)n1 35338739 XXFLUOCKPVGXGF-UHFFFAOYSA-N 477.572 0.985 0 40 JCAB CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)CC1 1357804 BKSUXPDBINMQFM-MRXNPFEDSA-N 479.646 0.906 0 40 JCAB Cn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cnc21 12774025 QSKXTZANXFJYDB-UHFFFAOYSA-N 463.447 0.034 0 40 JCAB COc1cc(C=O)ccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O 34259442 DWDIISAYNDWVDF-ITBHCLRTSA-N 481.454 0.543 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C(C)=O)cc2)CC1 38784341 BRORJRDTUVYBBV-IBGZPJMESA-N 473.530 0.319 0 40 JCAB COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585281797 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COC(=O)C1(C(=O)OC)NO[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]21 100328198 TVUGHXCDMSTIQF-ZJUUUORDSA-N 480.783 0.139 0 40 JCAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)COc3ccc(S(N)(=O)=O)cc3C)CC2)OC[C@]1(C)O 257314147 UVNQPBAAYVGLJJ-FPOVZHCZSA-N 483.587 0.401 0 40 JCAB COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O 299817470 DUBPGEJGGVZKDD-LKAHAZCJSA-N 488.445 0.924 0 40 JCAB biogenic,in-vitro COCn1[nH]cnc1=NCCNC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O 604404064 AYZYCZVEUXHFKD-HNNXBMFYSA-N 473.486 0.736 0 40 JCAB biogenic Cn1c(=O)c2c(ncn2C[C@H](O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O 19801842 JTOUASWUIMAMAD-GOSISDBHSA-N 472.615 0.595 0 40 JCAB biogenic,in-man CCOC(=O)C1=c2s/c(=C/c3cccnc3)c(=O)n2[C@H](c2cccnc2)C(C(=O)OC)=C1N 20459062 HEARZMFYSXTKCW-JVVYVMHDSA-N 464.503 0.231 0 40 JCAB COCCn1c(N)c(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c(=O)[nH]c1=O 22188750 CYZGVDPLRWHLMM-UHFFFAOYSA-N 486.554 0.516 0 40 JCAB 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ITYBJTAEYLYUID-WGKKAQPQSA-N 466.398 0.991 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 224251776 SRIWSIFOSGHPSR-UHFFFAOYSA-N 497.595 0.767 0 40 JCAB CCCc1cc(C(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)no1 643585054 OAYUAOICIIYJTH-ACRUOGEOSA-N 455.552 0.855 0 40 JCAB CC(C)Cn1c(SCC(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 3294671 FCCFZWBKJKJZHR-UHFFFAOYSA-N 482.588 0.909 0 40 JCAB O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 8673098 XTBQWZZCFCOMSY-UHFFFAOYSA-N 484.534 0.932 0 40 JCAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9252840 ODZLUAYWCKVMPP-UHFFFAOYSA-N 492.554 0.545 0 40 JCAB O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12783445 LQOPSBGUADDFGV-UHFFFAOYSA-N 476.580 0.506 0 40 JCAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(C)c3cc12 12892797 SYTMAZQVOJFWGI-QIJZPMMNSA-N 477.510 0.291 0 40 JCAB biogenic CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H]3[C@H](C[C@@H](C)[C@@H]12)OC(=O)[C@@H]3CN1CCOCC1 20410382 MAEVJUOTUONBDB-RSQUBLDASA-N 453.532 0.767 0 40 JCAB biogenic CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCCN1CCOCC1 20573593 YMZSXZJEQFNQGP-NRFANRHFSA-N 480.631 0.677 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 31811990 GFRYTUSPYGNGMS-OAHLLOKOSA-N 479.534 0.260 0 40 JCAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2O1 72325211 AZHXYFLWXFJXEO-AWEZNQCLSA-N 452.529 0.846 0 40 JCAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 3260459 NTZMZEMTHRCQPI-UHFFFAOYSA-N 461.496 0.910 0 40 JCAB CC[C@H](C)N(C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2)[C@@H]1CCS(=O)(=O)C1 9612616 YWVGORFAXHOFLT-DZGCQCFKSA-N 454.501 0.503 0 40 JCAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9836813 RBOVSYXRAKNYGB-HNNXBMFYSA-N 470.552 0.616 0 40 JCAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(=O)c2ccncc2)CC1 12812545 KRRKDMLKQAUSER-GOSISDBHSA-N 487.582 0.888 0 40 JCAB O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 24601973 SBLKTAPVQZWDKM-CVEARBPZSA-N 458.627 0.911 0 40 JCAB CN1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 67337176 FIZHFXDWALZQHU-UHFFFAOYSA-N 466.995 0.972 0 40 JCAB Cc1ccc2[nH]c(CCC(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)nc2c1 257265405 LYNNNPVAZDXXRK-MZNJEOGPSA-N 479.541 0.776 0 40 JCAB CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OCCCNC1=O 643565253 FBXQPOYDGGQUDX-SIKLNZKXSA-N 496.568 0.364 0 40 JCAB CCOc1ccccc1C(=O)NCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 4163076 DZVXRWNHDDUKKP-UHFFFAOYSA-N 463.512 0.365 0 40 JCAB aggregator COc1cccc(NC(=O)N[C@@H]2[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1 5369533 MCALMTJVTGKXIO-ALGQRKQJSA-N 496.469 0.900 0 40 JCAB COc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC 8426081 JECRUKXOOIBUNX-UHFFFAOYSA-N 475.502 0.341 0 40 JCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1 9576706 WTTRFIVXUSBPQN-LJQANCHMSA-N 461.496 0.585 0 40 JCAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2nnn(-c3ccccc3)c2=O)c(=O)[nH]c1=O 9584656 CNXUZEGMPAKNRM-UHFFFAOYSA-N 490.524 0.895 0 40 JCAB CCCCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 14186329 SZJCNIRGNMLOCG-UTKZUKDTSA-N 489.558 0.245 0 40 JCAB Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCCN1CCOCC1 19939267 VCKMHFPIMRQVAF-UHFFFAOYSA-N 467.574 0.951 0 40 JCAB CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20033045 XRFJPRXYXCYMKY-UHFFFAOYSA-N 481.596 0.865 0 40 JCAB Cn1c(=O)c2ncn([C@@H]3CN(C(=O)c4ccc(CN5CCCCC5)cc4)C[C@H]3O)c2n(C)c1=O 257250200 JLMHNAKTXRTECM-RTBURBONSA-N 466.542 0.478 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccc(Cl)cc2)C1 4077498 FRNPVIGDSXNYNU-CQSZACIVSA-N 454.936 0.785 0 40 JCAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(NS(C)(=O)=O)CC1 11104293 REHKBBHUHITLFF-OAHLLOKOSA-N 458.606 0.812 0 40 JCAB COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)c1 22610506 QBCGNZLXVLWWLT-ZDUSSCGKSA-N 470.486 0.553 0 40 JCAB CC1(C)c2sc(=O)[nH]c2S[C@H]2C(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C(=O)[C@@H]21 96300094 HFDMZRMRHGLQDH-VXGBXAGGSA-N 482.565 0.459 0 40 JCAB O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC[C@H]1CC[C@H](C(=O)N2CCC(C(=O)O)CC2)CC1 217650997 QNCNJDILVHRESB-IYBDPMFKSA-N 470.526 0.936 0 40 JCAB COc1cc(CNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)CC[C@H]2O)cc(OC)c1OC 643551607 ZUWXNCVBFQZVIT-IRLDBZIGSA-N 466.556 0.989 0 40 JCAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)CC3)cc2)C1 1357753 OVIQGGHHKWGRSU-OAHLLOKOSA-N 465.619 0.373 0 40 JCAB O=C(CSc1nnnn1C[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9477974 RAVMBGQUCLKVJB-OAHLLOKOSA-N 453.546 0.848 0 40 JCAB CN1CCN(S(=O)(=O)c2ccc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)nc2)CC1 12632635 QYMXGDDQSZOYDK-UHFFFAOYSA-N 483.591 0.668 0 40 JCAB O=C1NC(=O)[C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)S1 14251007 NYXGJOLKMJYNBP-HNNXBMFYSA-N 455.514 0.423 0 40 JCAB C[C@@H](NC(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21)c1ccc2c(c1)OCCO2 14319247 TVUGIHRJQMOEII-CYBMUJFWSA-N 461.500 0.759 0 40 JCAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 15544434 QXAHUDMKKPYBLC-WBVHZDCISA-N 472.585 0.665 0 40 JCAB CCOC(=O)C(=O)[C@@H](C(=O)OCC)C(c1ccncc1)[C@@H](C(=O)OCC)C(=O)C(=O)OCC 17185756 KFDUSBLVUUXRKM-MQVJKMGUSA-N 465.455 0.788 0 40 JCAB CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 19818664 ZLCVJIHFVMBUBN-QGZVFWFLSA-N 455.481 0.999 0 40 JCAB CCn1c(CN2CCN(CC(=O)NC3CC3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 22801995 OSLOOVYXIWFPFI-UHFFFAOYSA-N 490.630 0.473 0 40 JCAB CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1 1357819 LNBKOAWPXAQIQP-UHFFFAOYSA-N 465.619 0.564 0 40 JCAB C[C@H](NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)O)C(N)=O 3851923 MAXISSRPUJZKHT-AMMNGGKFSA-N 478.590 0.829 0 40 JCAB biogenic Nc1nc(N)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)n1 8780317 ANGKWHZCWPOYCL-UHFFFAOYSA-N 494.603 0.388 0 40 JCAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1 11904625 RAOMDFOAHQGSBA-UHFFFAOYSA-N 487.581 0.230 0 40 JCAB Cc1cccc(CN2CCN(C(=O)CN(C)CC(=O)N3CCN(c4ncccn4)CC3)CC2)c1 12746248 CUTGCEMVWVQIQM-UHFFFAOYSA-N 465.602 0.710 0 40 JCAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 23102433 HQBUIUYPVQNYAI-SFHVURJKSA-N 458.606 0.474 0 40 JCAB CCn1cnc2c1c(=O)n(CC(=O)NCC(C)(C)N1CCOCC1)c(=O)n2Cc1ccccc1 23864775 GLJMUDBDVPNAAY-UHFFFAOYSA-N 468.558 0.655 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1ccccc1O 35052887 KZLXZECIENXQCK-KWLWEVDOSA-N 467.427 0.205 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1 35307760 NBPJGILGRPHTKL-UHFFFAOYSA-N 480.587 0.599 0 40 JCAB CCOC(=O)C1=C(COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)NC(=O)N[C@H]1C 79199786 XDYKCMICKSTJBE-ZDUSSCGKSA-N 490.538 0.909 0 40 JCAB CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 217641622 LRJPMJWJATWOEW-DAYGRLMNSA-N 490.582 0.935 0 40 JCAB COCCN(C(=O)CN1C(=O)COc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9222889 AAPWSOHIMXEQHK-UHFFFAOYSA-N 479.493 0.572 0 40 JCAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@H](C)C(=O)O)ccc1-2)C(=O)O 9640616 FLOJQRYEBZAWNW-GHMZBOCLSA-N 468.509 0.761 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20032702 DTJWMUDELISIGK-UHFFFAOYSA-N 497.595 0.653 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)cc1 38771643 MEPQUORZRKAYIR-KRWDZBQOSA-N 458.606 0.346 0 40 JCAB CC(C)CN(CC(=O)N(CCCN1CCCC1=O)CC(N)=O)C(=O)CNCCc1ccccc1F 113235784 ODCKWAPNRBCXHV-UHFFFAOYSA-N 491.608 0.769 0 40 JCAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(Br)cnn3C)C2)cnn1C 2732901 BFQODHALUVVYHS-LBPRGKRZSA-N 459.370 0.942 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 6073914 AKVNMGYKMZDLSO-GLOJMNGXSA-N 465.455 0.428 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](Sc2nnc(N)s2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 8387114 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COCCN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1 47946950 KLXBHLSCLJUSMV-CRAIPNDOSA-N 462.528 0.293 0 40 JCAB Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 79489681 LHWRXGKXYQPHLJ-SFHVURJKSA-N 452.621 0.772 0 40 JCAB Cc1cc(O)nc(N2CCC[C@H](NC(=O)[C@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)C2)n1 1638190470 MYHPCEVKSBGGKJ-JENIJYKNSA-N 457.506 0.919 0 40 JCAB Cc1oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 2150809 GGRWRHLHBYOJFX-IPVWATMDSA-N 472.446 0.718 0 40 JCAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3348385 OABIWVCRPDRBBF-UHFFFAOYSA-N 468.489 0.840 0 40 JCAB CSCC(=O)N1C[C@@H](NC(=O)Nc2cccc(SC)c2)C[C@H]1C(=O)N(C)CC(N)=O 4200840 SWJPTOPEYWPFCF-ZFWWWQNUSA-N 453.590 0.806 0 40 JCAB biogenic,in-vitro CC(C)(CC(=O)O)CC(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@H]12 4259946 MSMJRSLRGKSZIB-XAMWDVODSA-N 498.500 0.761 0 40 JCAB biogenic,in-vitro 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455.316 0.423 0 40 JCAB O=C(O)c1ccc(O)c(-n2c(=O)c3cc4c(=O)n(-c5cc(C(=O)O)ccc5O)c(=O)c4cc3c2=O)c1 9553364 ONIMEDRBKAGTTD-UHFFFAOYSA-N 488.364 0.698 0 40 JCAB CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)n[nH]c1=O 12528957 GCKIILGEQGSHQF-UHFFFAOYSA-N 471.561 0.742 0 40 JCAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)c12)OC(C)(C)CC3 12893414 LHAKDFMQLWEKGE-ZIAGYGMSSA-N 451.497 0.858 0 40 JCAB biogenic O=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12927449 HOTYBVVDQFNLNS-LJQANCHMSA-N 484.538 0.761 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1 14246217 UNQCYKXZWGTPSE-AEFFLSMTSA-N 486.612 0.973 0 40 JCAB CCc1ccc2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 16032990 RRKLNWQPVHKBCB-FAELBMERSA-N 476.489 0.774 0 40 JCAB biogenic Nc1nc(N)nc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)n1 17671957 GWKZMOJVYXZPRK-UHFFFAOYSA-N 477.547 0.404 0 40 JCAB 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GEAIWNIWEDDNSG-UHFFFAOYSA-N 463.560 0.802 0 40 JCAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 2660898 YLQNGPRHPIKGQJ-HSZRJFAPSA-N 468.535 0.913 0 40 JCAB Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cc4ncc(Br)cn4n3)CC2)cn1 2808842 HGSXMHVBVWXTMG-UHFFFAOYSA-N 454.310 0.372 0 40 JCAB C[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@H](C)C(=O)O)ccc1-2)C(=O)O 3221556 YNKMTXLPOZEIES-AOOOYVTPSA-N 482.492 0.401 0 40 JCAB CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@H]12 9212299 GUXHBMASAHGULD-WZODHSEKSA-N 464.858 0.108 0 40 JCAB biogenic,investigational COCCN(C(=O)[C@@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9466246 NYMYTQMHRAOULD-SFHVURJKSA-N 452.467 0.987 0 40 JCAB COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 12080655 OIEJZIHMTJPBCP-SFHVURJKSA-N 451.476 0.614 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1n1c(=O)oc2ccc(C)cc21 12462612 ADPGYBYHERESMD-XIYVOTBMSA-N 478.454 0.732 0 40 JCAB 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0.379 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1 224268440 FLPUIYORVVFNOH-UHFFFAOYSA-N 469.585 0.894 0 40 JCAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1 575426600 WRVVRJAPEVFMKC-KRWDZBQOSA-N 460.574 0.593 0 40 JCAB CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCOCC2)CC(=O)N[C@H](CC(C)C)C1=O 643582543 IRVBWKJAUTWPMK-UXHICEINSA-N 488.585 0.806 0 40 JCAB CN1CC2(CCN(C(=O)c3cncnc3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 2037946876 MTXNHSDTYAUSIX-VQTJNVASSA-N 454.527 0.904 0 40 JCAB N[C@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O 4962367 GWJGEAYYIHDOFO-OLZOCXBDSA-N 459.908 0.134 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2cccnc2Cl)c(N)n(Cc2ccccc2)c1=O 9254873 FVXZAXUQSRGQNC-UHFFFAOYSA-N 486.868 0.902 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1 9489535 LFPRJTWKZVVECH-GOSISDBHSA-N 463.560 0.478 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1 13691889 HMFRZDMFLUAHOC-UHFFFAOYSA-N 459.546 0.852 0 40 JCAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14083325 URDDATDYTFWRHB-HNNXBMFYSA-N 492.019 0.306 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)CC1 23881853 BZQSKXBYHTWQSZ-NRFANRHFSA-N 491.526 0.751 0 40 JCAB Cc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@@]4(CN5CCC4CC5)C3=O)CC2)c1C 32916200 GPZJQOVTPVKTQE-XMMPIXPASA-N 454.575 0.833 0 40 JCAB Cc1cccc(NC(=O)CN2CCN([C@H](C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)c1C 95357399 LXGBDLMMIGGRCU-MRXNPFEDSA-N 456.547 0.111 0 40 JCAB C[C@]1(O)C[C@@H](O)CN(C(=O)CC2(CC(=O)O)CCCC2)C[C@@H]1n1cnc2c(N)nc(N)nc21 257213610 CIIDMWBREMDKFA-UVARLRKDSA-N 461.523 0.301 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(C(N)=O)CC1)n2CCSc1nc2ccccc2[nH]1 9278483 RENMOPOWQHBWRM-UHFFFAOYSA-N 468.543 0.794 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C[C@H]1CCCO1 9534181 NDQCGLXZFPRHJW-CQSZACIVSA-N 498.587 0.612 0 40 JCAB CCOC(=O)c1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 9592255 GCHAUVQUEGWZJI-ANZUNKEZSA-N 495.481 0.898 0 40 JCAB Cc1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)no1 11998076 RUKBHBLQDPLFLW-AAEUAGOBSA-N 470.529 0.909 0 40 JCAB CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H]2CCCC[C@@H]21 97000579 ULOUXCUPSXQXKN-SIRPWMCASA-N 454.593 0.957 0 40 JCAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 101464168 ZQASUGILJBJTHI-KSZLIROESA-N 485.628 0.499 0 40 JCAB CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCOCC2)NC(=O)c2ccccc2OCCNC1=O 643562111 DABQZHUYPRAOCF-ROUUACIJSA-N 460.531 0.073 0 40 JCAB COC(=O)[C@@H]1CN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C[C@H]1c1ccc(O)cc1 1618959079 OBMOTRKIPMVIGH-VQTJNVASSA-N 461.540 0.587 0 40 JCAB CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)[C@H]2SC1 4066580 PZPZLYAELPRKDH-IIYDPXPESA-N 459.484 0.221 0 40 JCAB biogenic COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1 27914792 YYFFYPHDZISVRM-UHFFFAOYSA-N 474.539 0.798 0 40 JCAB NC(=O)COc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC2(C3)NC(=O)N[C@H]3OCCC[C@H]32)cc1 257222428 DTGIBMWXUXUBNH-PDVMFTSQSA-N 464.544 0.671 0 40 JCAB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O2 1570003465 CKUIQCNDOKEHGP-ZEASFUGDSA-N 450.484 0.862 0 40 JCAB CC[C@@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OC 6631996 BKAVCXUIEPGPSX-CLCXKQKWSA-N 464.519 0.238 0 40 JCAB C[C@@H](OC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccc(N(C)C)cc1 8708569 WSSIMFYRDCNRHY-CQSZACIVSA-N 456.503 0.850 0 40 JCAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(c2ncccn2)CC1 9257278 WZNOQTFNZKOHML-AWEZNQCLSA-N 451.578 0.023 0 40 JCAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O 9548911 VMMULXVKIVKXHO-JOCHJYFZSA-N 458.540 0.936 0 40 JCAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O 9549200 RBFXMPNCFHJCSP-FQEVSTJZSA-N 469.483 0.472 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1 9576553 BIJCGBRCPCFUSA-FQEVSTJZSA-N 461.540 0.907 0 40 JCAB O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 9828880 IMWSYJYNIHEUIW-NRFANRHFSA-N 473.549 0.847 0 40 JCAB O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12140219 TWZMWWWNALJJQJ-FQEVSTJZSA-N 475.523 0.628 0 40 JCAB O=P(O)(O)c1cccc(OCCOCCOCCOc2cccc(P(=O)(O)O)c2)c1 15163251 REFRNQFWLLTTQM-UHFFFAOYSA-N 462.328 0.784 0 40 JCAB biogenic C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(Cc3cc(=O)n4ccccc4n3)CC1)C2=O 22989889 LGWYLRMETKNDHM-OSPHWJPCSA-N 466.542 0.839 0 40 JCAB O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc2nc[nH]c2c1 49597228 ZRZNYSJWAXTWFB-WZYRSQIMSA-N 451.527 0.604 0 40 JCAB biogenic,in-vitro C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2)cc1 1357767 QKOBFJLIOFEHOZ-OAHLLOKOSA-N 465.619 0.516 0 40 JCAB CCOC(=O)C(=O)[C@H](C(=O)OCC)C(c1ccncc1)[C@@H](C(=O)OCC)C(=O)C(=O)OCC 8386385 KFDUSBLVUUXRKM-HZPDHXFCSA-N 465.455 0.788 0 40 JCAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)NC1CCCCC1 8643678 VYMRPJFYDCCNGX-GKJHBJHPSA-N 461.563 0.241 0 40 JCAB biogenic,in-vitro Cn1c(=O)n([C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)O)c(=O)c2ccccc21 15959601 LFXPOAJLVWPEAS-SJLPKXTDSA-N 452.467 0.319 0 40 JCAB biogenic C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 104190528 HMURYYHOMPWKFN-SZMVWBNQSA-N 489.550 0.630 0 40 JCAB COc1ccc(OC)c(S(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)c1 104894962 FPLUNFOVTLMRKP-MRXNPFEDSA-N 462.590 0.604 0 40 JCAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@@H]12 216618654 JUZNIMUFDBIJCM-AOVVUMCWSA-N 475.523 0.941 0 40 JCAB COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1 575426494 UNCFAXNMXNSTLV-MNOVXSKESA-N 465.764 0.626 0 40 JCAB CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCOCC2)NC(=O)c2ccccc2OCCN(C)C1=O 643582586 NQXOPQYXWWBHRX-OALUTQOASA-N 474.558 0.416 0 40 JCAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8684550 CCWICUBWMJUQNO-FQEVSTJZSA-N 475.523 0.546 0 40 JCAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 9562084 LZWQGZYJMWWXNQ-NRFANRHFSA-N 480.521 0.929 0 40 JCAB CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 12653401 STMARSGQDGUOIW-HXUWFJFHSA-N 495.536 0.596 0 40 JCAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 13007799 AFVQXUYOCPIDHN-UHFFFAOYSA-N 451.452 0.654 0 40 JCAB O=C1NCCN(C(=O)CN2C(=O)c3ccccc3C2=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164611 QJMSYUDSBYDBKY-OAQYLSRUSA-N 489.532 0.349 0 40 JCAB CN(Cc1ccc(F)cc1)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21 14315433 LHLMCORHRWTMTH-UHFFFAOYSA-N 463.491 0.679 0 40 JCAB COc1cc2oc(=O)c(CC(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)c(C)c2cc1OC 20426548 JVQWJUJIEXOIQP-UHFFFAOYSA-N 486.569 0.579 0 40 JCAB O=C(CN1CCN(C(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)CC1)Nc1ccc(F)cc1 35388349 LABNEVUWWAWREZ-UHFFFAOYSA-N 479.512 0.980 0 40 JCAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1 103247457 TVIBWNHTKAHLSF-LVNJIZSUSA-N 473.551 0.725 0 40 JCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224468483 GEKNQQRPBATLEJ-BGYRXZFFSA-N 491.566 0.544 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)cc1 585188708 JYQGBMYOFJVQGK-AWEZNQCLSA-N 452.558 0.351 0 40 JCAB N[C@H](CCC(=O)N[C@@H](CSCNC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O 5759258 QGBZZWWXZVTPSM-OLZOCXBDSA-N 489.938 0.030 0 40 JCAB COc1ccc2c(C)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)NCC(=O)O)c(=O)oc2c1C 8790482 MQKSYJSEDVSHRF-INIZCTEOSA-N 490.513 0.485 0 40 JCAB biogenic CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 9096859 IWZIUWIOXLFDJK-UHFFFAOYSA-N 486.529 0.706 0 40 JCAB Cc1cc(CC([C@H]2C(=O)NC(=O)N(C)C2=O)[C@H]2C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccncc1 9265174 BXDZZUPSAWHCKP-IRXDYDNUSA-N 480.481 0.297 0 40 JCAB Cc1ccc(NC(=O)[C@H](C)N2CCC(NS(C)(=O)=O)CC2)cc1S(=O)(=O)N1CCOCC1 11104425 XNGCCHXEJDBJEE-INIZCTEOSA-N 488.632 0.357 0 40 JCAB COC(=O)CCC(=O)CC(=O)C1=Nc2cc(Cl)c(S(N)(=O)=O)nc2[S@@](=O)(O)=N1 17211557 IYHMUXCZLSTVOE-UHFFFAOYSA-N 452.854 0.207 0 40 JCAB COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O 26477688 RYGFOBBTCUXHBB-AWEZNQCLSA-N 468.474 0.357 0 40 JCAB in-vitro CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1 36358150 QRDUUWMXKOAGPS-NRFANRHFSA-N 459.503 0.803 0 40 JCAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccccc1C(=O)O 12659296 HFMIBYGGRVDODH-KZNAEPCWSA-N 453.400 0.682 0 40 JCAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@@H](O)COc1ccc2ccccc2c1 20503128 NQWNJXDWXVLUJO-LJQANCHMSA-N 494.552 0.131 0 40 JCAB CCn1c(=O)c(C(=O)CN2CCN(Cc3cc(C)on3)CC2)c(N)n(Cc2ccccc2)c1=O 22791296 RFCDEHMUTXSMBZ-UHFFFAOYSA-N 466.542 0.957 0 40 JCAB CCS(=O)(=O)N1CCC(C(=O)NCc2c3c(c(OC)c4c2OCO4)C(=O)N(C)CC3)CC1 604404694 QUCCCBVQQUHUHT-UHFFFAOYSA-N 467.544 0.730 0 40 JCAB biogenic C[C@H](Nc1nc(SCc2ccccc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1)C(=O)O 4946636 HGZBHFUPRNPLEZ-OVGQOOCBSA-N 461.500 0.615 0 40 JCAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(C[C@H]3CCS(=O)(=O)C3)n1C)C2=O 8704056 LIBZRDPFEXHKKE-FWHMADFJSA-N 484.604 0.416 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14247062 OVRCSIFBBOGSON-SFHVURJKSA-N 482.584 0.978 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1 17332748 PUQMWYSTPBIGED-UHFFFAOYSA-N 458.606 0.302 0 40 JCAB Cc1nc(S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 9964889 UCHVAWFRAPAQPW-JSGCOSHPSA-N 483.616 0.581 0 40 JCAB Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12140223 XDFKTKSOADYVAJ-NRFANRHFSA-N 489.550 0.936 0 40 JCAB Cc1nc(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 12700220 MXQLJNPPJKCLEO-IBGZPJMESA-N 469.589 0.240 0 40 JCAB CC(=O)N1CCN([C@H]2CCN(C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)CC[C@@H]2O)CC1 257259681 KZMOADRPUQSBFA-UNMCSNQZSA-N 457.575 0.326 0 40 JCAB CCOc1cc(CN2CC[C@@](O)(CNC(C)=O)[C@H](O)C2)ccc1OCCN1CCOCC1 585273840 SEPCWRRROXBISV-DHIUTWEWSA-N 451.564 0.230 0 40 JCAB O=C1NC(=O)N2CCN(C(=O)CC[C@@H]3NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)C[C@@H]12 1628997574 VUGAEBDNGKWXAF-STQMWFEESA-N 454.270 0.961 0 40 JCAB CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O 8739978 AVDPHNNOSOYOHH-GJZGRUSLSA-N 451.476 0.848 0 40 JCAB biogenic Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1 8880055 LTYVGXKYSAJDGD-UHFFFAOYSA-N 481.552 0.989 0 40 JCAB COc1cc(CCNS(C)(=O)=O)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC 12418221 CDBAQSGOFZGFJM-UHFFFAOYSA-N 493.585 0.244 0 40 JCAB CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H](OC(C)=O)[C@H]3[C@H](C[C@@H](C)[C@@H]12)OC(=O)[C@H]3CN1CCOCC1 19703320 KVLRJOGIOLEIDD-JNUAGQPNSA-N 453.532 0.767 0 40 JCAB biogenic NS(=O)(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 34858973 DOVZBTKXPRCHPI-XNTDXEJSSA-N 464.569 0.891 0 40 JCAB COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)cc1 8627126 OPJUXTFXAXKXTO-SGKWCMOWSA-N 487.528 0.792 0 40 JCAB biogenic,in-vitro Nc1c(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c(=O)[nH]c(=O)n1C1CC1 9727576 WTMONVDRSWTIOF-UHFFFAOYSA-N 487.517 0.985 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N[C@H](Cc1ccccc1)C(=O)O)n2C[C@H](O)COc1ccccc1 10272105 AUECGHXCCHTQHQ-FUHWJXTLSA-N 479.493 0.971 0 40 JCAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 20031355 PGGVRIFIKMSXRE-CQSZACIVSA-N 485.584 0.937 0 40 JCAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(Cc3cc(=O)n4ccccc4n3)CC1)C2=O 22989890 LGWYLRMETKNDHM-XDHUDOTRSA-N 466.542 0.839 0 40 JCAB Nc1[nH]c(=O)[nH]c(=O)c1[C@H](c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 23865904 AYOGBUMWOIKRCC-IBGZPJMESA-N 455.540 0.882 0 40 JCAB COc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1S(=O)(=O)N1CCOCC1 9762687 MMWTUTWAONMBRD-NRFANRHFSA-N 492.510 0.715 0 40 JCAB CC(C)(C)C(=O)NCCC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 12780931 NGAPSFDRFPOLKV-UHFFFAOYSA-N 467.592 0.304 0 40 JCAB CCCCn1c(N)c(N(C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)C2CCCC2)c(=O)[nH]c1=O 12793406 FXXLZBLTSVDPTP-QFIPXVFZSA-N 460.535 0.915 0 40 JCAB CS(=O)(=O)NCCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12946002 WHAHCBHPKSHKKY-UHFFFAOYSA-N 454.368 0.221 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13074605 JRUUVHXGXKCSTK-WRTQPQOASA-N 451.428 0.534 0 40 JCAB C[C@H](O)[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]21 13592169 QZJXOAXJLCTDBY-WBTDVSTBSA-N 464.316 0.729 0 40 JCAB C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 14251356 JBKADVDVLNYQCK-MRXNPFEDSA-N 467.592 0.302 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 95385645 XAGIJYMQKQVPQE-LJQANCHMSA-N 498.671 0.913 0 40 JCAB C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 643560164 NOAGPYWPFQSCFI-JVPBZIDWSA-N 469.494 0.980 0 40 JCAB CN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9255343 YLKLMNWGDINBJG-MRXNPFEDSA-N 491.504 0.954 0 40 JCAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1S(=O)(=O)NC1CC1 13117563 PUMXDEFPRAZEOK-UHFFFAOYSA-N 498.583 0.887 0 40 JCAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 13150986 DTAYJHKMZRDNSO-IRXDYDNUSA-N 457.524 0.407 0 40 JCAB CC(C)N1[C@H]2OC(C3O[C@@H]4[C@@H](O3)N(C(C)C)S(=O)(=O)N4C(C)C)O[C@H]2N(C(C)C)S1(=O)=O 18157791 ZIEDAKIIJRZKNM-LSNALIEQSA-N 498.624 0.395 0 40 JCAB COC(=O)C1=C(N)Oc2cc(C)n(CCCN3CCOCC3)c(=O)c2[C@]12C(=O)Nc1ccccc12 20573376 XTZKLEYJSQEMCA-VWLOTQADSA-N 480.521 0.853 0 40 JCAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c2)C[C@@H](C)O1 20893767 DMJCNHVPTYUVCX-UXLLHSPISA-N 488.584 0.287 0 40 JCAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc(C(N)=O)cc1 34863254 RROXTPGMWTZZEU-HNNXBMFYSA-N 474.539 0.906 0 40 JCAB C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36384663 SERDBPONIPSOSI-SJORKVTESA-N 453.561 0.838 0 40 JCAB Cc1ccc(N2CCN(C(=O)c3cn4c(nc3=O)[C@@]3(CCN(S(C)(=O)=O)C3)CC4)CC2)cc1 306138095 ROYVVDAGRXUKQQ-HSZRJFAPSA-N 471.583 0.821 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1 9600444 NVHZUAOPPVRGMM-IBGZPJMESA-N 483.493 0.796 0 40 JCAB Cc1nc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc(O)c1CCO 12904432 KCIUIQRLZNJRCU-UHFFFAOYSA-N 457.512 0.491 0 40 JCAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)[C@@H]1CCS(=O)(=O)C1 15376296 HKUNSVRBGCRDOA-LJQANCHMSA-N 469.629 0.517 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)NCCc2cccs2)cc1 36365907 JAOZXPFORMKPPQ-SFHVURJKSA-N 464.569 0.945 0 40 JCAB COc1ccccc1NC(=O)CNC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 229939936 FJVUTZGVNQWPDB-DRJBRKBZSA-N 493.513 0.263 0 40 JCAB O=S1(=O)CC[C@@H](NN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc3ccccc3c2)C1 575425078 XLPBEVPHHAZYOY-IAGOWNOFSA-N 458.583 0.709 0 40 JCAB O=C1NC(=O)N2CCN(C(=O)CC[C@H]3NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)C[C@@H]12 1628997571 VUGAEBDNGKWXAF-OLZOCXBDSA-N 454.270 0.961 0 40 JCAB CCOC(=O)CNC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1 9382042 ZWTBMVBVYCMWNB-UHFFFAOYSA-N 462.463 0.145 0 40 JCAB CN(c1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1)S(C)(=O)=O 9548464 IJDBQQUOAOVQDP-OAQYLSRUSA-N 483.510 0.708 0 40 JCAB CCn1cnc2c1c(=O)n(CC(=O)NN1C(=O)N[C@](C)(CC)C1=O)c(=O)n2Cc1ccccc1 12548064 SWSOZLRJYDRMGZ-JOCHJYFZSA-N 467.486 0.180 0 40 JCAB CC(=O)N1CCc2cc(C(=O)N3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)ccc21 22282883 IFKHFPSTVIVJKX-UHFFFAOYSA-N 499.593 0.974 0 40 JCAB O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 23190383 YANDPCQXJHLZGA-UHFFFAOYSA-N 496.593 0.835 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 224215515 LOYQBSNBONIWRG-UHFFFAOYSA-N 467.525 0.277 0 40 JCAB CN(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 224498373 BAVZCWCWZDZVCA-UHFFFAOYSA-N 497.595 0.523 0 40 JCAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 503919367 GLUTXGWNWQGVOE-OHTRNCERSA-N 465.282 0.941 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)O[C@H](CO)[C@H](O)[C@@H]1O 504208037 KCISTTKKOUVKBR-YDXQKAQTSA-N 457.435 0.488 0 40 JCAB biogenic Cn1c(=O)c2c(nc(NCc3ccc(S(N)(=O)=O)cc3)n2Cc2ccccc2)n(C)c1=O 8775477 MQWJYVBRTHCYGU-UHFFFAOYSA-N 454.512 0.742 0 40 JCAB O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9570946 ORKBUQWFNQPHPM-UHFFFAOYSA-N 464.454 0.891 0 40 JCAB CC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O 12652418 AVDPHNNOSOYOHH-LSDHHAIUSA-N 451.476 0.848 0 40 JCAB biogenic COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1 223255090 KIXUZXQKTZMXMY-NRFANRHFSA-N 477.583 0.635 0 40 JCAB COCCn1cnc2cc(C(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)ccc21 257245940 IRUKTMCDOFUPBF-HOYKHHGWSA-N 495.540 0.268 0 40 JCAB CCc1nc2ccccc2n1CCC(=O)N1CC[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1 257257758 KQYUDTFIKNOTIU-BVZFJXPGSA-N 493.568 0.961 0 40 JCAB CCn1c(C)nc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)nc(N)nc54)C3)ccc21 257343016 ZRBLIKZIIHKAIY-DJKDLEHESA-N 479.545 0.868 0 40 JCAB CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2C)CC1 9290997 MLDVOMAVYNFFNO-KRWDZBQOSA-N 456.547 0.324 0 40 JCAB COCCN(C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9336947 OFIQFSXYSPGWNA-PEBXRYMYSA-N 478.550 0.255 0 40 JCAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)ccc1F 9577915 MOYQFVVKRQJKIH-IBGZPJMESA-N 484.550 0.116 0 40 JCAB CNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1 22989914 QGDNYIMHZOCMRZ-UHFFFAOYSA-N 455.540 0.869 0 40 JCAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN([C@@H]3CCS(=O)(=O)C3)CC1)cn2CC(=O)O 36358256 PAEJJFPFFVZPHN-VLIAUNLRSA-N 465.528 0.665 0 40 JCAB CCCc1nc2ccccc2n1CC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c(N)nc(N)nc32)C1 257282020 ORYNZDKBLNREBL-XDVIXQCFSA-N 493.572 0.878 0 40 JCAB Cc1ccc(CNC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 5494117 WDORWGKSGYSZCZ-HKUYNNGSSA-N 490.534 0.750 0 40 JCAB CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@@H]2C[C@@H](O)[C@H](CO)O2)cc1 5956331 LGGVWPOOAPXSTI-AGIUHOORSA-O 468.416 0.311 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1 9600259 FUEDPTQNJYNEOD-IBGZPJMESA-N 477.495 0.204 0 40 JCAB COCCN(C(=O)CSc1nc2ccccc2c(=O)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 21742258 PINVMMCFZFNZDA-UHFFFAOYSA-N 488.570 0.793 0 40 JCAB CC(=O)Nc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 34870580 MZWWEWDWLNUUCF-CUUWFGFTSA-N 480.470 0.680 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1c(=O)oc2ccc(C)cc21 103204187 ADPGYBYHERESMD-SSSFQFABSA-N 478.454 0.732 0 40 JCAB C[C@@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21 585284009 DSMQHQCWDGFDBE-UZUQRXQVSA-N 496.572 0.716 0 40 JCAB CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2NS(=O)(=O)C(F)F)CC1 1621611144 KOLAOABEWDZPDR-UHFFFAOYSA-N 456.493 0.695 0 40 JCAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 9468888 RPDWUPFPYVUOEU-NSHDSACASA-N 492.535 0.957 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2cccs2)cc1OC 9600510 JVOVMZXHTMTVBH-KRWDZBQOSA-N 483.568 0.587 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 9672646 XPNMFFANTMCOBG-OAQYLSRUSA-N 488.566 0.119 0 40 JCAB Cn1c(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3O)nc2n(C)c1=O 23075881 KJYBLBUJJNQPFY-UHFFFAOYSA-N 459.484 0.375 0 40 JCAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CSC[C@@H]3C(=O)N3CCOCC3)cc2)C[C@@H](C)O1 25035799 TVMGWBBAZIKNJN-GPMSIDNRSA-N 483.612 0.858 0 40 JCAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 34858817 ZLECWJHDCXWVQV-UHFFFAOYSA-N 456.568 0.978 0 40 JCAB CN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(S(C)(=O)=O)cc1 35442511 ZIXXBQRKSJZGIA-DWLFOUALSA-N 478.615 0.102 0 40 JCAB biogenic,in-vitro C[C@H]1CN(C(=O)[C@@H]2CCC(=O)N[C@@H](C)C(=O)NCCCOc3ccccc3C(=O)N2)C[C@@H](C)O1 643566696 HXPBHZFMAZEXHN-ZMMAXQRCSA-N 474.558 0.604 0 40 JCAB Cc1ccnc(SC[C@H](C)Cn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 10249127 OVJVICJVPDLFID-GFCCVEGCSA-N 472.575 0.652 0 40 JCAB C[C@@H](O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12888804 HVOXVMJQPASPIQ-DPMMWBKBSA-N 450.451 0.905 0 40 JCAB biogenic O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 21904872 ZJPAMLXZRBNBTL-KBPBESRZSA-N 475.552 0.475 0 40 JCAB COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1I 33651987 XNQIJHXIHCXTLH-IZZDOVSWSA-N 474.207 0.909 0 40 JCAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC(C)(C)C)CC2)cc1 34852016 AIYQJYHZBOBMQS-UHFFFAOYSA-N 454.549 0.794 0 40 JCAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCN(c3ncccn3)CC2)cc1 36596216 JOCLOXAKWRHKAS-RTBURBONSA-N 450.586 0.801 0 40 JCAB CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1CN1C(=O)CNC1=O)[C@@H]1CCS(=O)(=O)C1 40025714 CGNHEOKGPAYNRO-UKRRQHHQSA-N 451.501 0.319 0 40 JCAB C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@@H]1n1ccc(O)nc1=O 257334639 YGTILHNEVTVQOK-JTSKRJEESA-N 473.482 0.800 0 40 JCAB O=C(Cn1ncc(=O)c2ccccc21)NC[C@@H](NC(=O)Cn1ncc(=O)c2ccccc21)C1CC1 503906907 HMZCIQHHAJUICC-LJQANCHMSA-N 472.505 0.818 0 40 JCAB C=C(NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NC 5374247 AQZMBUVOFXWOGU-DAYGRLMNSA-N 473.530 0.173 0 40 JCAB Cc1cc(I)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 9349696 FCENTJTZCVKBBX-UHFFFAOYSA-N 453.240 0.985 0 40 JCAB O=C(CNC1=NS(=O)(=O)c2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9664257 MYIHGECUVIHSSH-UHFFFAOYSA-N 480.543 0.787 0 40 JCAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 12786339 PYDYDDSAELTJIM-MRXNPFEDSA-N 493.563 0.906 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O 13148684 SZCFKAZOHYUXBD-UHFFFAOYSA-N 469.425 0.992 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 23247711 LZLMNBJUCLLYNR-UHFFFAOYSA-N 458.584 0.745 0 40 JCAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 24835799 LCLREYHODNLDHK-ZMSDIMECSA-N 460.574 0.567 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)NCCc2cccs2)cc1 36365909 JAOZXPFORMKPPQ-GOSISDBHSA-N 464.569 0.945 0 40 JCAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCN(c2ncccn2)CC1 72329747 GVKJWMQUUZAISQ-UHFFFAOYSA-N 490.480 0.931 0 40 JCAB COc1ccc(C(=O)[C@H]2C(=O)C(=O)O[C@@H]2[C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(OC)cc2)cc1 104247049 ITYBJTAEYLYUID-KFVVBQDRSA-N 466.398 0.991 0 40 JCAB CNc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@H](CCCC(=O)O)C(=O)O)cc2)CC1 8652795 COOLTQKJFAQLAT-OAHLLOKOSA-N 486.533 0.447 0 40 JCAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 12656884 DAWHFJMVWWCEIH-AZKGINQHSA-N 472.446 0.930 0 40 JCAB CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1C 13690415 DNYLTLCTZMRQBW-HNNXBMFYSA-N 478.614 0.895 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O 14240923 WASVFDJOQCHKIR-QQHGCPPCSA-N 494.618 0.823 0 40 JCAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 19818960 DTYRHBYGLFCFND-UHFFFAOYSA-N 493.563 0.988 0 40 JCAB O=CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 19961959 FOZPUMWNMWQAJF-INIZCTEOSA-N 456.330 0.423 0 40 JCAB CS(=O)(=O)N1CCN(Cc2c(O)occ(CN3CCN(c4ccc(F)cc4)CC3)c2=O)CC1 101373673 GMGUUOHJHLJHAN-UHFFFAOYSA-N 480.562 0.884 0 40 JCAB CS(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(I)cc1 408619122 MGIIEFNHPDZFEL-UHFFFAOYSA-N 467.329 0.506 0 40 JCAB O=C1CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2ccc(O)cc2)N1 643560488 UEEADNLDEBHEPM-ROUUACIJSA-N 455.467 0.592 0 40 JCAB CC1(C(=O)N2CCCOc3ccccc3CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C2)CC1 1615158979 SSTIAWJFRLMOQM-UGESXGAOSA-N 451.560 0.881 0 40 JCAB COC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 8834009 ZEFPWGPRJNASSL-OUUKCGNVSA-N 482.438 0.935 0 40 JCAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)OCCO2 9539884 IQKQCVXDNOCEEZ-UHFFFAOYSA-N 495.579 0.611 0 40 JCAB CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2c1CCC2 9613455 QYDYEYAOXUDFDJ-UHFFFAOYSA-N 489.510 0.343 0 40 JCAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)CC2)cc1 9751550 NCUQNZBPZMYVEL-OAQYLSRUSA-N 462.528 0.443 0 40 JCAB NC(=O)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 12470846 WNKGGCUTFRTLPT-MRXNPFEDSA-N 452.920 0.320 0 40 JCAB Cn1cnc2c1c(=O)n(CC(=O)N1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)c(=O)n2C 12506695 KKZGULGPCQZICE-UHFFFAOYSA-N 496.549 0.120 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1 31809460 ZZEGFUHHLZJUMS-UHFFFAOYSA-N 461.544 0.121 0 40 JCAB O=C1O[C@@]2(c3ccccc31)c1ccc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc3c1Oc1c2ccc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12 238809518 VGPNCTSZSMPXDJ-VNIGLAGTSA-N 756.713 0.918 0 40 JCAB COc1cc([C@@H](CC(=O)NC2CCN(CC(N)=O)CC2)c2oc(C)cc(=O)c2O)ccc1O 604406384 UKRDUCHHMSKOPM-MRXNPFEDSA-N 459.499 0.956 0 40 JCAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)CCC(=O)O)CC1)n2CCc1ccccc1 8926314 QACDLQPVYSHJLB-UHFFFAOYSA-N 454.487 0.179 0 40 JCAB Cc1ccc(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 9581144 NOOHHRQBONPVTF-INIZCTEOSA-N 482.588 0.912 0 40 JCAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1 19818706 AVSWVAQICILMBR-HXUWFJFHSA-N 481.557 0.353 0 40 JCAB CCCCn1c(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2cc(S(N)(=O)=O)ccc21 22801989 NTBSNHLFJAEYLG-INIZCTEOSA-N 469.633 0.789 0 40 JCAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCN2CCOCC2)c1 22851738 TZGIKTNJVQASEU-GOSISDBHSA-N 452.577 0.021 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3cccs3)CC2)C[C@H](C)O1 26192508 FACBMQOXVPEGPV-GJZGRUSLSA-N 459.594 0.046 0 40 JCAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 27076628 YXXOCZMTUJKPMA-UHFFFAOYSA-N 460.487 0.752 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 32594472 KZLXZECIENXQCK-RFBJODPTSA-N 467.427 0.205 0 40 JCAB C[C@H](NCC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)c1ccc(S(N)(=O)=O)cc1 49605872 QAADKXGNLBXYGO-HOCLYGCPSA-N 455.558 0.794 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCCOC 96792947 XYFACFJPMPYWOS-XHVZTWRLSA-N 458.458 0.864 0 40 JCAB C[C@@]1(O)CCN(C(=O)c2ccc(OCCN3CCCC3=O)cc2)C[C@H]1n1ccc(O)nc1=O 257289774 QACSYHQWWORKHI-WZONZLPQSA-N 456.499 0.788 0 40 JCAB Cc1c(C)[n+]([O-])c([C@H](c2ccc(Br)cc2F)C2C(=O)NC(=O)NC2=O)n1CCO 524733622 WQTNOZMMRSMFLF-CYBMUJFWSA-N 469.267 0.746 0 40 JCAB CCOC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1 9156793 NLPSIOLCHBDSKO-UHFFFAOYSA-N 474.547 0.295 0 40 JCAB O=C(NCCCN1CCOCC1)NC[C@@H]1CCC[C@@H](CNC(=O)NCCCN2CCOCC2)C1 16137658 BKEMOWYJVQRFCY-FGZHOGPDSA-N 482.670 0.836 0 40 JCAB C[C@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 16831245 XJOXYASKGTWUKR-INIZCTEOSA-N 470.511 0.741 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 18118684 QNLLMFAMFMOMAA-UHFFFAOYSA-N 495.535 0.499 0 40 JCAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 23268856 OXNALGBOWQSDSZ-CYBMUJFWSA-N 485.588 0.107 0 40 JCAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(S(=O)(=O)Cc3ccccc3)CC1)C2=O 36386207 SSHKXQLTZYETOL-UHFFFAOYSA-N 477.587 0.666 0 40 JCAB CCOC(=O)C1=C(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)N[C@@H]1C 9441343 MGTHHJHYFMMMDF-NEPJUHHUSA-N 482.515 0.374 0 40 JCAB CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC(=O)N[C@@H](C)CC)c1=O 9492998 YIONTLZGKCJLMN-NSHDSACASA-N 451.446 0.459 0 40 JCAB COCCn1cnc2c1c(=O)n(CC(=O)NC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1 9631814 YJARKNALGFSTLE-UHFFFAOYSA-N 456.503 0.679 0 40 JCAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(=O)c2ccncc2)CC1 12812553 KRRKDMLKQAUSER-SFHVURJKSA-N 487.582 0.888 0 40 JCAB NS(=O)(=O)c1ccc(S(=O)(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1 14163756 RUAJPMISUFPQIN-UHFFFAOYSA-N 452.558 0.715 0 40 JCAB COc1cc(CCNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1OC(F)F 18205111 LDWHDZQGHCKQFZ-UHFFFAOYSA-N 451.430 0.793 0 40 JCAB CC(C)(CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1 22869036 BLSCZJHEKRWQFT-KRWDZBQOSA-N 453.561 0.838 0 40 JCAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2ccc(S(N)(=O)=O)cc2)cc1 36601430 PIWNUWDUFGFVFW-WOJBJXKFSA-N 486.637 0.668 0 40 JCAB COc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)ccc1OCCN1CCOCC1 585274442 WTCJEDHYIGNTLC-NOZRDPDXSA-N 486.569 0.139 0 40 JCAB C[C@]1(c2ccc(F)c(Cl)c2)NC(=O)N(CC(=O)N2CCC[C@@]3(C2)NC(=O)NC3=O)C1=O 1618656310 UMRWWCHAYOAGNW-MOPGFXCFSA-N 451.842 0.447 0 40 JCAB CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 8299041 YARQAAOJLHYEHQ-WWNPGLIZSA-N 453.591 0.873 0 40 JCAB biogenic,in-vitro CCOC(=O)/C=c1\s/c(=C\c2c(F)cccc2F)c(=O)n1CC(=O)NC[C@@H]1CCCO1 9493389 BBGOECMLHJPKSQ-BDEZXFDNSA-N 452.479 0.656 0 40 JCAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1ccc2c(c1)OCO2 20101179 HYCNSNSMOISSAH-GOSISDBHSA-N 480.525 0.288 0 40 JCAB C[C@H](CNC(=O)c1cc(S(=O)(=O)NC[C@H](C)CN2CCCC2=O)c[nH]1)CN1CCCC1=O 57993616 DRJQNKQQNKIRAV-CVEARBPZSA-N 467.592 0.540 0 40 JCAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(=O)N1CCOCC1 58201339 IVHSWHSJYXVKSQ-LBPRGKRZSA-N 455.441 0.723 0 40 JCAB CCCNC(=O)CN1CCN(C(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)CC1 71772371 IAHWQMIKWAXODB-UHFFFAOYSA-N 467.530 0.734 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 101473635 PAOBLIHKHRYQSP-HOTGVXAUSA-N 452.533 0.690 0 40 JCAB CC(=O)N1CC[C@H]2O[C@H]3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4OC(C)(C)[C@@H]3C[C@H]2C1 257284266 PBZISWKAFXUBFE-DTEVUQJCSA-N 493.553 0.351 0 40 JCAB CN(C)CCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCN(C)C)ccc1-2 6186871 BGZJFVUIZYZTFL-UHFFFAOYSA-N 466.629 0.938 0 40 JCAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12080635 ZIUUETXYRUYMPD-NRFANRHFSA-N 489.550 0.670 0 40 JCAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12791657 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C[C@@H](C(=O)NC[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)n1cnc2c(N)ncnc21 1623397063 ILLIMOYNOUHBIV-GOEBONIOSA-N 455.494 0.943 0 40 JCAB O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2123925 WXAUMZMWOMACTO-UHFFFAOYSA-N 493.563 0.993 0 40 JCAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CCN(S(C)(=O)=O)CC4)C3=O)ccc2c1 8708310 AMBIKJDZCGLYMP-QFIPXVFZSA-N 474.539 0.719 0 40 JCAB NC(=O)CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 8876424 JOMMSJXUXGJPOT-RBUKOAKNSA-N 477.477 0.790 0 40 JCAB biogenic CCOc1ccc2nc(C)cc(SC[C@@H](NC(=O)CC[C@@H](O)C(=O)O)C(=O)NCC(=O)O)c2c1 9344581 XEYYOLYMCVAVFM-IAGOWNOFSA-N 493.538 0.945 0 40 JCAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 9379256 SLGVKOWWEKJYGG-UHFFFAOYSA-N 476.555 0.965 0 40 JCAB Cc1nn(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9690170 JBGLJLSZRBBFMJ-HXUWFJFHSA-N 466.585 0.945 0 40 JCAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 13110198 HOHFMLBHVVWJFV-KRWDZBQOSA-N 469.610 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0.906 0 40 JCAB CS(=O)(=O)N1CCCN(C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1 25460993 QFIVPFKYEIRODD-UHFFFAOYSA-N 475.497 0.853 0 40 JCAB Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cnc21 62626147 NNHVNXHREJPTFW-UHFFFAOYSA-N 493.567 0.987 0 40 JCAB O=C(CN1CCCC1=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 101655251 IUGGUELKBMCQJO-LJQANCHMSA-N 465.388 0.033 0 40 JCAB Cc1c([C@@H]2C[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)N(C)S(=O)(=O)N2)cnn1C 208531663 ZCYYQWJZXXWFAZ-OALUTQOASA-N 450.540 0.796 0 40 JCAB COc1cc2c(cc1OC)-c1c(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1OC)CC2 238773880 XRIJVHRTPWFICJ-UKMCQSRUSA-N 478.494 0.665 0 40 JCAB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 242463527 DEDOMBLROGVYAH-CWVBCOCOSA-N 467.427 0.205 0 40 JCAB Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)CC3(CC(=O)O)CCCC3)C[C@H]2O)c(=O)nc1O 257257401 KPLFROCBVIRPBX-WJONJSRFSA-N 451.520 0.785 0 40 JCAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4CCN(S(C)(=O)=O)CC4)C3=O)ccc2c1 8708312 AMBIKJDZCGLYMP-JOCHJYFZSA-N 474.539 0.719 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8756480 UUFPXZXXGUXZNE-GQUPQBGVSA-N 467.427 0.247 0 40 JCAB biogenic CCN(C(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)[C@H]1CCS(=O)(=O)C1 12586338 QWSRZIHAPNMGQF-GJZGRUSLSA-N 477.630 0.619 0 40 JCAB CC1(C)CCc2cc3c4c(c(=O)oc3c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2O1)CCCC4 12895258 UVGZFIJRJBXEFQ-ADHONKBBSA-N 462.495 0.954 0 40 JCAB biogenic CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC1)C2=O 13120932 MWMRRRCXJKFIOD-UHFFFAOYSA-N 475.615 0.845 0 40 JCAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CCS(=O)(=O)CCC(N)=O)CC2)c(C)c1C 25402927 KSJHLSYNGXFHKS-UHFFFAOYSA-N 459.634 0.825 0 40 JCAB NS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1 36339000 YQPNGNFTRMIIAG-UHFFFAOYSA-N 479.005 0.994 0 40 JCAB CN1CCN(C(=O)CN2CCN([C@@H](C(=O)O)c3cn(C)c4cc(C(=O)O)ccc34)CC2)CC1 36357062 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O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 25890627 DBQVPHPQYWHELC-ROUUACIJSA-N 463.556 0.889 0 40 JCAB CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](n1cnc3c1N=CN[C@@H]3NC1CCCCC1)[C@H]2OC(C)=O 36644230 ZMWARSXKKVQIGL-ABUMYXEMSA-N 461.475 0.753 0 40 JCAB O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 604381841 RFOADCMLJDPPGW-UZKILMIQSA-N 458.964 0.363 0 40 JCAB biogenic,in-vitro Cn1c(N)c(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(=O)n(C)c1=O 3413022 KLNOMOKIICDNPM-UHFFFAOYSA-N 461.434 0.405 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)n3cc(Br)c(C)n3)[C@H]2SC1 8715730 JAZFJYBKBDRDDW-JVAXNHSRSA-N 487.332 0.817 0 40 JCAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12849589 WHXPYNUJKXCBMT-ZDUSSCGKSA-N 491.588 0.891 0 40 JCAB CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 12996543 PBADHNKMROSCGO-LSDHHAIUSA-N 451.501 0.476 0 40 JCAB Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C 37866312 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CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1 22808375 IQPVHSJMHJGOAG-UHFFFAOYSA-N 480.525 0.956 0 40 JCAB CNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC 48309882 RPIGROQMPYUERM-UHFFFAOYSA-N 468.509 0.919 0 40 JCAB COc1ccc(OC)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c1 575425093 XMSZKOMQLZXTGY-UWVGGRQHSA-N 495.790 0.634 0 40 JCAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC4CCN(C(C)=O)CC4)[C@@H](O)[C@H]3O2)cc1 604381922 VNGOEWRQQJFMRI-CNSORXHKSA-N 461.559 0.588 0 40 JCAB biogenic,in-vitro CC(=O)N1CCC(CC(=O)NCCS(=O)(=O)N(C)C)(N2Cc3ccccc3C2=O)CC1 1548348522 NYIFXELBLLWGOS-UHFFFAOYSA-N 450.561 0.421 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2c(C)nsc2N)c(=O)[nH]c1=O 9244417 TWQZAUWCURLSTP-UHFFFAOYSA-N 454.509 0.102 0 40 JCAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 12854912 DTUNHZWMIFTOEE-SFHVURJKSA-N 468.601 0.911 0 40 JCAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)CC1 20545070 DYYSNPIQLONVOQ-IBGZPJMESA-N 478.615 0.909 0 40 JCAB C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc(N2CCOCC2)cc1 21854594 LARHELAPJSMBMY-HNNXBMFYSA-N 460.512 0.891 0 40 JCAB O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 31163236 IAVJHQVGTRSIOM-UVMZMRPTSA-N 472.446 0.718 0 40 JCAB biogenic,in-vitro CCN(C(=O)CN1CCC[C@H](C2OCCO2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 69242903 ZVTGLSSFIMWHMI-KRWDZBQOSA-N 457.531 0.605 0 40 JCAB COc1ccc(S(=O)(=O)NCCC(=O)NCCO)cc1N(C)S(=O)(=O)c1ccccc1 95116998 USIQZTJSSIPLHQ-UHFFFAOYSA-N 471.557 0.297 0 40 JCAB CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1nc(COc2ccccc2C)n(C(C)C)c1=S 104195390 NHIATKZHLSGCHV-XLSIIYIISA-N 466.560 0.999 0 40 JCAB CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OC 245333865 BKAVCXUIEPGPSX-DOXZYTNZSA-N 464.519 0.238 0 40 JCAB CCCCn1cnc2c1c(=O)n(CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 8706390 QUXHDLPKHNWBLF-QHCPKHFHSA-N 487.582 0.902 0 40 JCAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 9119871 OBNZVLAZSIOGID-HNNXBMFYSA-N 468.557 0.575 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)cc1OC 9519497 JBVJZFIIPIWVKJ-LJQANCHMSA-N 478.527 0.269 0 40 JCAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C(=O)C2CC2)CC1 14018264 KTVVSMSGEPQRFO-INIZCTEOSA-N 450.561 0.589 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O 14254232 CGOHGMISDRKSND-INIZCTEOSA-N 480.591 0.577 0 40 JCAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 23763382 RUKSFLLVWXCKLE-UHFFFAOYSA-N 492.554 0.845 0 40 JCAB Cc1cc(C(F)F)n2nc(C(=O)N[C@H]3CCC[C@H](n4cnc5c(N)ncnc54)[C@H]3O)nc2n1 257207886 BJUCCJFATPLGEQ-KWBADKCTSA-N 458.433 0.977 0 40 JCAB CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2OCC(=O)N[C@@H]2c2ccc(Cl)cc2)cc1 257267354 MGXUUUDJUGKUGZ-IAGOWNOFSA-N 472.928 0.805 0 40 JCAB C[C@@]1(O)CC2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21 585286744 UQAPYGAVAQKJIW-YGKZAACZSA-N 496.572 0.340 0 40 JCAB Cc1c(C(=O)N[C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)cnc2c1c(=O)n(C)c(=O)n2C 1625223052 CMKQZTGIISTFCA-CYBMUJFWSA-N 459.528 0.682 0 40 JCAB COCCCN(C(=O)Cn1nc(-c2ccco2)oc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8922523 OZVCUWLIDVOZPY-UHFFFAOYSA-N 496.480 0.647 0 40 JCAB COC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 9494268 ZEFPWGPRJNASSL-JXDTVZCFSA-N 482.438 0.935 0 40 JCAB COCCN1C(=O)[C@@H]2[C@@H](CCC(=O)O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16024589 QMHPJZFQZXHJPT-IBWPGLOJSA-N 466.288 0.681 0 40 JCAB O=C(OCn1nnc2ccccc2c1=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 16044520 JDGFDYGXKKVLSQ-SUMWQHHRSA-N 464.887 0.770 0 40 JCAB CN(C(=O)COC(=O)[C@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21994589 DZZQDTXVXKAKEN-QGZVFWFLSA-N 466.450 0.513 0 40 JCAB COc1ccc(C(=O)N2CCN(CCN3CCCC3)CC2)cc1S(=O)(=O)N1CCOCC1 22933424 DBVMTVDHIQHPJL-UHFFFAOYSA-N 466.604 0.570 0 40 JCAB O=C(Nc1snnc1C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ncccn2)CC1 25184071 BYIJAJADVAHEKV-UHFFFAOYSA-N 481.546 0.435 0 40 JCAB COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO)ccc1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O 31155655 PHHIEOZUONPPQY-UGSZOTMBSA-N 492.521 0.742 0 40 JCAB biogenic,in-vitro CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 32769383 REZUIDAADRULBJ-GOSISDBHSA-N 483.616 0.235 0 40 JCAB Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4CNCCN4C3=O)O2)cn1 253399070 IFDXJJHKRMJTOE-WCCBULMPSA-N 469.542 0.308 0 40 JCAB O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O 1542984448 IRTAMFHIULAGCS-UHFFFAOYSA-N 470.512 0.069 0 40 JCAB O=C(Cc1ccccc1Cl)N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O 1615117801 JLZPZPDNUVRMNP-WSTLGDPDSA-N 459.886 0.604 0 40 JCAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 8951895 GMFLGNRCCFYOKL-RMHPOYOUSA-N 496.641 0.969 0 40 JCAB biogenic O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1 9539968 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0.912 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 3241248 SRENULPLMNFDHY-FMIVXFBMSA-N 478.527 0.136 0 40 JCAB Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)ccc1F 9577913 MOYQFVVKRQJKIH-LJQANCHMSA-N 484.550 0.116 0 40 JCAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9954768 LJJORSKSXNSRFI-AWEZNQCLSA-N 470.552 0.616 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 12860162 KOGTZLLWZKVZMK-QGZVFWFLSA-N 459.565 0.310 0 40 JCAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H]4CS(=O)(=O)C[C@@H]4O)c12)OC(C)(C)CC3 12893399 LHAKDFMQLWEKGE-KGLIPLIRSA-N 451.497 0.858 0 40 JCAB biogenic CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c2nc3ccccc3nc21 23027545 BJSOZRVIAFQPNJ-UHFFFAOYSA-N 466.523 0.847 0 40 JCAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(CC(=O)N2CCOCC2)CC1 35380288 DHESUTFAXHLAHW-UHFFFAOYSA-N 479.541 0.044 0 40 JCAB O=C(NC[C@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O)c1ccc2c(c1)OCO2 77263564 QEDYXSUJHGWBQD-LQBOVUBWSA-N 458.515 0.690 0 40 JCAB biogenic,in-vitro CCN(CC)c1c(C)nnn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5722670 ZNLIRWNOHWVJJA-MERXZDIISA-N 484.506 0.688 0 40 JCAB CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F 9507883 DZULNZBJNBVDMH-UHFFFAOYSA-N 458.462 0.981 0 40 JCAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 20032801 WBYPRHHBPOUWSS-UHFFFAOYSA-N 483.568 0.359 0 40 JCAB O=S1(=O)C[C@@H]2[C@H](C1)N[C@@H]1CS(=O)(=O)C[C@@H]1N2S(=O)(=O)c1ccc(C2CCCCC2)cc1 575423073 NRDNIXVYMYMJML-JVSBHGNQSA-N 488.653 0.659 0 40 JCAB O=S1(=O)CC[C@H](NN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 575425880 ZQFWTEWPYDCHIB-QWRGUYRKSA-N 477.413 0.863 0 40 JCAB CCC(=O)N1CCCN(C(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)CC1 615091428 PFZHVAXNCTUDCL-UHFFFAOYSA-N 496.568 0.525 0 40 JCAB COC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 9166588 PIFACHFDUZOVPG-OTVISBKVSA-N 481.454 0.508 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1 9612462 VTJGPQSVBISGAZ-OAHLLOKOSA-N 488.584 0.720 0 40 JCAB CC1(C)CCc2cc3c4c(c(=O)oc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1)CCCC4 12897420 UVGZFIJRJBXEFQ-HVRFAWQISA-N 462.495 0.954 0 40 JCAB biogenic CCN(CC)S(=O)(=O)c1ccc(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc1 19193921 CMSLIQVINVIEDX-NSHDSACASA-N 455.562 0.455 0 40 JCAB Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 23115143 LTJPAROGZCCPDD-QGZVFWFLSA-N 472.546 0.008 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2ccc(Br)cc2)c(=O)n1CC(=O)N1CCOCC1 33474669 CXDLEYJESYECNQ-JASSCNTNSA-N 481.368 0.704 0 40 JCAB Cc1cc(C)n2nc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nc2n1 2620648 IRIFJKFWUQBHIQ-UHFFFAOYSA-N 458.500 0.431 0 40 JCAB CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 13076063 LRCCWDYPGZBUOX-UHFFFAOYSA-N 473.573 0.993 0 40 JCAB CCOC(=O)/C=c1\s/c(=C\c2ccc(OCC)cc2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 16044988 NJVQERVUTHXUTQ-NERRDNSHSA-N 460.552 0.776 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H]2CCCN2S(C)(=O)=O)c1 25318815 KSVSQEZWFMEVJS-LJQANCHMSA-N 488.632 0.916 0 40 JCAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC 26111819 MSKSZPLPFSJTPX-UHFFFAOYSA-N 469.541 0.877 0 40 JCAB COC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(C)=O)CCCC1 5855497 JEKRTKPFPZXYQP-UHOSZYNNSA-N 497.637 0.258 0 40 JCAB CCOC(=O)CNC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(OC)cc3)n2n1 9578616 DPBHORXBRAUPBF-UHFFFAOYSA-N 472.527 0.877 0 40 JCAB COc1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC(=O)N1CCOCC1 12529822 FDKHRYUXDIHYAU-UHFFFAOYSA-N 451.476 0.714 0 40 JCAB C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(N(C)C)cc1 12597966 NWRSWTIUURMCDD-CJNGLKHVSA-N 450.517 0.788 0 40 JCAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1 13128371 LIALRVSHYRNBKK-UHFFFAOYSA-N 496.615 0.591 0 40 JCAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1 13693038 SWUVGRQMTUBAPT-LJQANCHMSA-N 451.531 0.263 0 40 JCAB CCS(=O)(=O)N1CCC(NC(=O)c2ccc(OC)c(S(=O)(=O)NCCOC)c2)CC1 32907635 SYIVJGMLVIBIRL-UHFFFAOYSA-N 463.578 0.164 0 40 JCAB COCCn1nc([C@H]2CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)n(C2CC2)c1=O 77150855 KKPMTJQRQRSIDE-INIZCTEOSA-N 455.581 0.404 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCNC2=NS(=O)(=O)c3ccccc32)CC1 9783169 SJLHRRNAHYOJAX-UHFFFAOYSA-N 481.556 0.253 0 40 JCAB CC[C@@]1(C)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1=O 12760072 GCDKETPMPPBCSJ-HXUWFJFHSA-N 466.516 0.610 0 40 JCAB Cc1cc(CC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)n(C)c1C(=O)c1ccc(Cl)cc1 31291573 FNGKIZYZSHHXJZ-ZFORQUDYSA-N 467.858 0.196 0 40 JCAB in-vitro C[C@H](C(=O)NCCN1C(=O)CSC1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 35400088 HKONOIDWAWFVLG-OAHLLOKOSA-N 480.612 0.682 0 40 JCAB CC(=O)N[C@H]1[C@H](OCCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 40477002 FMACEGZIOGLACF-ZGJYDULXSA-N 451.472 0.902 0 40 JCAB Cc1ccc(S(=O)(=O)NCCNC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1 226039800 QXMCMRWGSIDCRB-UHFFFAOYSA-N 453.586 0.894 0 40 JCAB CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC[C@H]2CO)NC(=O)c2ccccc2OCCN(C)C1=O 643565793 NUISQDCKJZOYBP-MDKPJZGXSA-N 474.558 0.150 0 40 JCAB Cn1cnc(CN2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)c1 643586599 VVWDBETUGZYAOF-BHDDXSALSA-N 464.538 0.397 0 40 JCAB CC(=O)OC[C@H]1O[C@H](Oc2ccccc2C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8756484 UUFPXZXXGUXZNE-YRIDSSQKSA-N 467.427 0.247 0 40 JCAB biogenic C[C@]1(NC(=O)NCCCCCCNC(=O)N[C@@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 8874802 KLMIISSILSOURX-ROUUACIJSA-N 466.626 0.300 0 40 JCAB C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9109077 LTBXUHDCVKELTQ-DEYYWGMASA-N 452.467 0.568 0 40 JCAB biogenic COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9600267 YVCFXKVZULKRRB-SFHVURJKSA-N 451.476 0.614 0 40 JCAB Cc1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 11865792 GGRWRHLHBYOJFX-REXJZNOJSA-N 472.446 0.718 0 40 JCAB CCN(CC(=O)NC(C)C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12749441 RKRIVFUFVPUIQU-UHFFFAOYSA-N 450.605 0.855 0 40 JCAB O=C([C@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCOCC1 16964724 VDHNVPFJKASHIM-GOSISDBHSA-N 458.496 0.137 0 40 JCAB COC(=O)C1=C(N)Oc2cc(C)n(CCCN3CCOCC3)c(=O)c2[C@@]12C(=O)Nc1ccccc12 20573374 XTZKLEYJSQEMCA-RUZDIDTESA-N 480.521 0.853 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)n2c1 22069504 FFJVWRATNKSADI-QWHCGFSZSA-N 475.618 0.544 0 40 JCAB CNc1ccccc1C(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21 28966567 WKGUYUNJVBVOOQ-XNIJJKJLSA-N 478.358 0.382 0 40 JCAB in-vitro Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1C 3302264 VSJWUZSOXSPRRA-UHFFFAOYSA-N 488.522 0.226 0 40 JCAB CC(=O)OC[C@@H](Cn1c(=O)c2c(nc3n(-c4ccccc4)c(C)cn23)n(C)c1=O)OC(C)=O 9090233 AFLMCOJDSBWAGJ-QGZVFWFLSA-N 453.455 0.942 0 40 JCAB C[C@@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 9110492 NRSJXVNZGWHJIU-CQSZACIVSA-N 483.558 0.664 0 40 JCAB O=C([C@H]1CN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)c2ccccc2O1)N1CCOCC1 9514138 HGPIQHLUXVBMQT-GOSISDBHSA-N 456.499 0.894 0 40 JCAB CCOC(=O)c1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 9592248 GCHAUVQUEGWZJI-SALXWAHTSA-N 495.481 0.898 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1OC 9600388 JKUYHNOPQYGDAO-HXUWFJFHSA-N 477.539 0.792 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1C 9600493 FCWGLYIXCMMSLJ-HXUWFJFHSA-N 461.540 0.826 0 40 JCAB CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 217645869 LRJPMJWJATWOEW-RVKKMQEKSA-N 490.582 0.935 0 40 JCAB O=C(NCCCN1CCOCC1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 408615259 OCWNJGFRCMNKOK-LJQANCHMSA-N 458.559 0.879 0 40 JCAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 9576486 LZKSHAOLGUMMDT-HXUWFJFHSA-N 477.539 0.874 0 40 JCAB Cn1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9821373 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OGUNFIIKERPEAA-BZSNNMDCSA-N 462.494 0.506 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 9096682 DKRMKHJLVIGSAG-QFIPXVFZSA-N 499.593 0.873 0 40 JCAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCc1ccncc1 9519514 FNHQRROYIDAABT-SFHVURJKSA-N 450.492 0.699 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2cccs2)cc1OC 9600509 JVOVMZXHTMTVBH-QGZVFWFLSA-N 483.568 0.587 0 40 JCAB Nc1nc2c(nc(SCc3cccc4ccccc34)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 12406941 HKLWGCLGJDJWAW-JNNRSPCRSA-N 455.496 0.759 0 40 JCAB biogenic Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1C 12937960 FWNIKNXFNDAMKN-SFHVURJKSA-N 486.612 0.893 0 40 JCAB COc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC(=O)N1CCOCC1 13207431 YVNNIWKSNZPQOZ-VWLOTQADSA-N 477.473 0.927 0 40 JCAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1)Nc1ccccc1Cl 19820953 WHAUNGSRHPBQMY-GOSISDBHSA-N 471.949 0.608 0 40 JCAB O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 9829558 ZZXMHAQIJKNLNI-OAQYLSRUSA-N 455.559 0.708 0 40 JCAB O=C1C[C@H](c2ccc(S(=O)(=O)N3CCN(CCN4C(=O)c5ccccc5C4=O)CC3)cc2)CN1 12377219 WJHKELSDIWUXCX-SFHVURJKSA-N 482.562 0.893 0 40 JCAB CCn1c(N)c(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(=O)[nH]c1=O 12728658 VRQMBEKCBAPLAE-UHFFFAOYSA-N 458.338 0.412 0 40 JCAB CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)Nc2ccc(F)cc2F)c(=O)n3C)CC1 13037092 HQHZYJCWWIIOOZ-UHFFFAOYSA-N 472.452 0.681 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NC[C@@H]1CCCO1 18046736 JHYGWJMNVVJCSF-RRVXJPSDSA-N 474.535 0.149 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2C[C@H](O)COc1ccc(Cl)cc1 23211652 JUHHMWZTCJDBGN-HNNXBMFYSA-N 495.989 0.941 0 40 JCAB COc1cccc(C(=O)N2CCN(c3nc(N4CCOCC4)nc(-n4ccnc4)n3)CC2)c1OC 35598022 FIYALVSGTDRJJH-UHFFFAOYSA-N 480.529 0.874 0 40 JCAB CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@H]1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 100767690 YOTUXHIWBVZAJQ-UVJAPIQISA-N 467.603 0.271 0 40 JCAB Cc1cc(O)nc(N2CCC[C@H](NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)C2)n1 1638190473 MYHPCEVKSBGGKJ-YQVWRLOYSA-N 457.506 0.919 0 40 JCAB O=C(OCC(=O)N1CCN(c2ncccn2)CC1)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 18374972 DLTWWXBBLQVDQE-RNJMTYCLSA-N 497.596 0.847 0 40 JCAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 22790583 DRENAONSKNQJJH-FQEVSTJZSA-N 498.671 0.995 0 40 JCAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23846902 MKVUNNRKICZVSO-KRWDZBQOSA-N 467.569 0.703 0 40 JCAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 24601846 LXJDHSPWCUWAPP-TWTBHFKPSA-N 491.035 0.549 0 40 JCAB CN1CCN(c2ccc(C(=O)N3CC[C@H](O)[C@@H](n4cnc5c(N)ncnc54)CC3)cc2)CC1 257293063 QNYQTXNGKNASKG-OALUTQOASA-N 450.547 0.999 0 40 JCAB O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 12697268 RWLOWKTZYGXXGR-HNNXBMFYSA-N 495.535 0.249 0 40 JCAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 12777480 WLWCRMSFYNMUSN-GXTWGEPZSA-N 464.587 0.384 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)C(=O)N(C2CCCC2)C1=O 23717877 QWHFJBJEZGFOTE-INIZCTEOSA-N 451.549 0.982 0 40 JCAB CC1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)N5CCOCC5)C(=O)[C@@H]43)[C@H]21 245229182 PTIJSTGAMGWAQF-AMJSTUSJSA-N 463.581 0.914 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(N)ncnc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4824171 RHIGIIBGFLCJOM-FJBDOQBJSA-N 497.486 0.110 0 40 JCAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(N2CCOCC2)nc1 24115520 SYLJTGTVWHXGCL-UHFFFAOYSA-N 452.558 0.931 0 40 JCAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(C1CCNCC1)C2 514287441 CIEXWJWMUPMSHW-CUDVDWHUSA-N 472.586 0.419 0 40 JCAB COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524733896 AEYZBOMGMJTFOM-QGZVFWFLSA-N 484.509 0.505 0 40 JCAB O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNC2(CN3CCOCC3)CCCCC2)C1 585290793 FTEBFULDIKYWSE-IRLDBZIGSA-N 453.605 0.408 0 40 JCAB CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OCCNC1=O 643564273 ALZSBVBROMNNLP-MDKPJZGXSA-N 475.590 0.283 0 40 JCAB O=C(NCc1ccco1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 9600215 GSNJOAKEYLQYLK-HNNXBMFYSA-N 472.317 0.822 0 40 JCAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(C)cc1 12080774 HLQSDXCMGSTKGO-FQEVSTJZSA-N 461.540 0.826 0 40 JCAB Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1 13133005 UUFBMGQFUDRZRT-UHFFFAOYSA-N 459.937 0.757 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)CC1 14128547 KWMZRUIKZPERHO-ZUOKHONESA-N 467.548 0.625 0 40 JCAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14170733 XPAULKFNBGNIIC-MSOLQXFVSA-N 471.601 0.089 0 40 JCAB CN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C[C@@H]2CCCO2)CC1 20080962 KDQFXVZMLGCZKN-YWZLYKJASA-N 453.503 0.759 0 40 JCAB O=C(C1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 24971840 AWTABJXESLPXRW-NRFANRHFSA-N 495.667 0.907 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c(=O)n(C)c1=O 33504439 AEGYVVCCAGNANE-RVDMUPIBSA-N 477.437 0.337 0 40 JCAB COc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1S(=O)(=O)N1CCCC1 57315563 CXXUFVLHUYVUJA-UHFFFAOYSA-N 464.588 0.860 0 40 JCAB CN1CCN(C(=O)CN2CCN([C@H](C(=O)O)c3cn(CC(=O)O)c4cc(F)ccc34)CC2)CC1 95481222 VENZVVPEHZZKQD-QFIPXVFZSA-N 475.521 0.382 0 40 JCAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(c1cccc(O)c1)[C@H]1CS(=O)(=O)C[C@H]1O 575424398 ABMLBMQFSZLUEI-DLBZAZTESA-N 470.525 0.712 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](Sc2nc3c(N)ncnc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4824170 RHIGIIBGFLCJOM-VZUYIZPNSA-N 497.486 0.110 0 40 JCAB COc1ccc(C(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 9600541 CQRIXAJXEKPMHW-NRFANRHFSA-N 471.510 0.986 0 40 JCAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 15968018 ORHJVSMPORUHHI-LQLRRWIKSA-N 482.880 0.865 0 40 JCAB biogenic Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1S(=O)(=O)N1CCOCC1 22372275 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COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1 27914768 ZTPVUMZHNCLZJC-UHFFFAOYSA-N 458.540 0.961 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1 31811649 OIQLVGFRUNKHBG-SFHVURJKSA-N 475.571 0.117 0 40 JCAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1529548040 DUXJAHFLYZUOPT-SHUHUVMISA-N 477.422 0.366 0 40 JCAB biogenic Cn1cc(CN2CCC3(CCOc4ccccc4S(=O)(=O)N4C[C@H](O)C[C@H]4C(=O)N3)CC2)cn1 1548889859 LEMBIOCLBICWQL-MOPGFXCFSA-N 489.598 0.478 0 40 JCAB CS(=O)(=O)N[C@H]1C[C@H]2CN(C(=O)Nc3cccc(Cl)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 2332242296 ZRGWHYUUVZFDIJ-ULQDDVLXSA-N 483.978 0.601 0 40 JCAB CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1CN1C(=O)CNC1=O)[C@H]1CCS(=O)(=O)C1 40025717 CGNHEOKGPAYNRO-HIFRSBDPSA-N 451.501 0.319 0 40 JCAB O=S1(=O)NC[C@H](O)CN(Cc2ccncc2F)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 253399275 ITEQUOWSZZBXBL-UYZIEWPDSA-N 481.546 0.257 0 40 JCAB 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460.922 0.810 0 40 JCAB C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]2O 85733546 FQYGGFDZJFIDPU-DVWBLAGKSA-N 464.511 0.497 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)CCCCN)CC2)OC[C@@H]1n1cc(Br)c(O)nc1=O 257319911 VUORMHMSYGYHCV-KSSFIOAISA-N 473.368 0.914 0 40 JCAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1 8777146 LEUXZOUYZHYNGD-UHFFFAOYSA-N 450.546 0.836 0 40 JCAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)N1CCN(c2ccccn2)CC1 9672725 CPDXRQLJEXNTIY-NRFANRHFSA-N 451.527 0.857 0 40 JCAB CCn1cnc2c1c(=O)n(CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 13040503 HHNSENPGUKRSOA-MRXNPFEDSA-N 459.528 0.073 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1 33481648 MRDBPXFFTGUQKK-IVFGXVIESA-N 476.551 0.395 0 40 JCAB O=S1(=O)NC[C@H](O)CN(Cc2cccs2)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 253402387 OHOIBCNWCFMHIP-JWVYWZTKSA-N 468.597 0.784 0 40 JCAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 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O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1ncc[nH]1)C2 514287414 AELXMJBNLJDJFN-HKWIXDGRSA-N 469.542 0.590 0 40 JCAB COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 8684571 NSQJUFKNDMMZGS-HXUWFJFHSA-N 491.522 0.246 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1 9388335 WDPZCVXWSUHGAP-UHFFFAOYSA-N 468.532 0.838 0 40 JCAB O=C(NCc1ccncc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 9489788 HDCAMMMAQOZFBC-KRWDZBQOSA-N 454.455 0.530 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccco2)cc1C 9577552 NCMWFVVBNDWHIM-IBGZPJMESA-N 465.528 0.809 0 40 JCAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)C1 12541386 YGFMXFYTRUFGAI-HLLBOEOZSA-N 472.585 0.813 0 40 JCAB NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN3C(=O)c3cccs3)CC2)cc1 14168462 NCOAVCRECXQRKK-QGZVFWFLSA-N 476.580 0.985 0 40 JCAB CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1O[C@H](n1cnc3c1N=CN[C@@H]3NC1CCCCC1)[C@@H]2OC(C)=O 30835817 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CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 103137572 JRUUVHXGXKCSTK-XDWAVFMPSA-N 451.428 0.534 0 40 JCAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1 575426658 XSLNUIDNTFIAFS-VXGBXAGGSA-N 471.962 0.403 0 40 JCAB CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O 2037880260 ZQRCSTMIRQPXPE-XZOQPEGZSA-N 470.505 0.921 0 40 JCAB C[C@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@H](C)C(=O)O)ccc1-2)C(=O)O 8700770 FLOJQRYEBZAWNW-PHIMTYICSA-N 468.509 0.761 0 40 JCAB COc1ccc(N2C[C@H](NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1OC 9568831 VEPIFFCTKMCYCO-OAHLLOKOSA-N 462.528 0.998 0 40 JCAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N1CCN(c2ccccn2)CC1 9672724 CPDXRQLJEXNTIY-OAQYLSRUSA-N 451.527 0.857 0 40 JCAB COc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 9974874 HKSHAWXNGYPNID-ZPAWYTMASA-N 453.444 0.730 0 40 JCAB CCOC(=O)C1=C(Cn2cnc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@@H]1c1ccc(OC)cc1 12548023 FGAAQMGTOIWPCP-MRXNPFEDSA-N 468.470 0.314 0 40 JCAB C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCOCC1 12781556 BHTUOKOSGXFVSD-GOEBONIOSA-N 454.501 0.401 0 40 JCAB O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14157876 AKJZRQGZXAPNNG-MSOLQXFVSA-N 471.601 0.089 0 40 JCAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]21 15958850 GXXAHZABQHWCBG-MUZNYLCMSA-N 495.923 0.938 0 40 JCAB biogenic CCc1cccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968759 QYBRQEWQFOTARW-SDMYACPNSA-N 476.489 0.774 0 40 JCAB biogenic CNC(=O)CN1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16916735 AOIDIVRPANUKGJ-IBGZPJMESA-N 478.553 0.822 0 40 JCAB CCOC(=O)/C=C1/NC(=O)N(CCCCCCN2C(=O)N/C(=C/C(=O)OCC)C2=O)C1=O 17046152 RQEBZMCVKXZMME-PHEQNACWSA-N 450.448 0.544 0 40 JCAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 20107293 VGBHHRVHUVXTJO-UHFFFAOYSA-N 462.594 0.839 0 40 JCAB Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)cc1 20464867 VJRSBJHVGCVCMC-WZYRSQIMSA-N 461.584 0.585 0 40 JCAB biogenic,in-vitro Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 4794256 UCMZDYZTPCYKOA-OAHLLOKOSA-N 495.989 0.775 0 40 JCAB NC(=O)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 8876213 PWLQAWARDCIIRY-ZWKOTPCHSA-N 463.450 0.400 0 40 JCAB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccco3)CC2)c(C)c1 9114233 ZJMYOAYWDQCNHP-UHFFFAOYSA-N 463.512 0.703 0 40 JCAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 12777484 WLWCRMSFYNMUSN-OCCSQVGLSA-N 464.587 0.384 0 40 JCAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1=O 12995420 FVHSAYCQUPDRGX-RDPSFJRHSA-N 484.578 0.938 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(=O)[nH]c1=O 14624803 GXPOVUBLONULQQ-GJZGRUSLSA-N 461.519 0.240 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@H](c2ccc(C)o2)N2CCOCC2)c1 22697921 XEJSNDVADKQBFX-LJQANCHMSA-N 480.587 0.970 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 31811888 USFXQBYPXYFOOH-UHFFFAOYSA-N 495.989 0.775 0 40 JCAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1 78705896 DZZYRZRJEDVCHJ-UHFFFAOYSA-N 453.517 0.189 0 40 JCAB COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 95620840 PJAUEKWZQWLQSU-ZQUMRXHJSA-N 478.406 0.084 0 40 JCAB endogenous,in-man COc1ccc(-c2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 96125608 DKAXKIIYNSJRIV-CABCVRRESA-N 453.542 0.835 0 40 JCAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1 9613108 RIBLZOXSNOQZTG-OAHLLOKOSA-N 477.495 0.378 0 40 JCAB O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 9828920 LDFYBJIMISMJFS-OAQYLSRUSA-N 473.549 0.847 0 40 JCAB CC(=O)N[C@@H]1[C@@H](Oc2ccccc2C=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13074601 JRUUVHXGXKCSTK-AFDCHOCNSA-N 451.428 0.534 0 40 JCAB NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14164616 BOJDRMDNDYLVBX-LJQANCHMSA-N 465.553 0.308 0 40 JCAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)NCc1ccc(S(N)(=O)=O)cc1 20031537 IZWIDTFWWWGZQN-LLVKDONJSA-N 461.949 0.979 0 40 JCAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(Cc3cc(=O)n4ccsc4n3)CC1)C2=O 23624740 LVMXPXYVHWYZIM-NYHFZMIOSA-N 472.571 0.901 0 40 JCAB O=S(=O)(c1ccc(OC[C@H](O)CN2CCN(c3ccccc3O)CC2)cc1)N1CCOCC1 25329427 FNAQITQLNSNPNB-LJQANCHMSA-N 477.583 0.975 0 40 JCAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c(OC)c1 31808763 MQQDSHQDGHFIEC-UHFFFAOYSA-N 452.489 0.428 0 40 JCAB CC(=O)N1CCN(C[C@@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 585269880 OCTMWOJJZKZOJF-DEOSSOPVSA-N 460.575 0.025 0 40 JCAB CC(C)[C@@H]1NC(=O)CC[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OCCNC1=O 643564915 NBXZHGMVTKAVCQ-RXVVDRJESA-N 475.590 0.283 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 8684566 BJHVELSBORAQAS-NRFANRHFSA-N 486.550 0.999 0 40 JCAB aggregator COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(S(=O)(=O)N2CCCCC2)CC1 12364711 LYIGAZLMASSHGR-IBGZPJMESA-N 455.577 0.986 0 40 JCAB COCCCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12863420 HBWMOGDLEVBOOI-MWTRTKDXSA-N 487.582 0.991 0 40 JCAB Cc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)cc1Cl 13144727 FTBJSGFGEYXEHS-UQHVFFSPSA-N 498.978 0.460 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 13146196 BGMNUSBVWGUKTC-HZPDHXFCSA-N 463.512 0.606 0 40 JCAB CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13689259 MNDDPDCVMGCGRF-CYBMUJFWSA-N 450.560 0.197 0 40 JCAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 15544437 QXAHUDMKKPYBLC-RDJZCZTQSA-N 472.585 0.665 0 40 JCAB CCN(CC(=O)NCc1cccs1)C(=O)COC(=O)CN1C(=O)c2ccccc2S1(=O)=O 19353862 ZWGQFBDRUYLPND-UHFFFAOYSA-N 479.536 0.601 0 40 JCAB CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)s1 24628532 DGGXIHOVKYZPSI-GOSISDBHSA-N 479.580 0.964 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)CC1 31772855 AKFOHBHNMVLUCH-MRXNPFEDSA-N 480.586 0.110 0 40 JCAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 102592053 FBCNFVOVWRUIRZ-IYBDPMFKSA-N 451.501 0.594 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)CC1 408607055 PWKMNXUWBSUQOV-INIZCTEOSA-N 455.533 0.776 0 40 JCAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)NC(=O)N[C@@H]1C 9882663 BMDNFMKZPWJNOS-CHWSQXEVSA-N 459.455 0.872 0 40 JCAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12934413 ZXKLCZIMRLJBTK-UHFFFAOYSA-N 456.484 0.580 0 40 JCAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 12984044 UPMHHUCFOUKGEK-ZBFHGGJFSA-N 488.584 0.331 0 40 JCAB CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)cc1 20464740 ACBYJMDXCCOCDE-NAVOZUGXSA-N 454.571 0.794 0 40 JCAB biogenic,in-vitro CC(=O)N1CCN(C[C@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 585269882 OCTMWOJJZKZOJF-XMMPIXPASA-N 460.575 0.025 0 40 JCAB CN1CC2(CCN(C(=O)CN3CCOCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574221 JQWZQIMODQOBOU-LEWJYISDSA-N 475.586 0.133 0 40 JCAB COc1ccc(CCNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1OC 863228 IETRLXDZRUITMW-OAHLLOKOSA-N 461.519 0.881 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc(C)c(Cl)c3C)[C@H]2SC1 9974931 RTYDKGGTXYASFR-RHSMWYFYSA-N 456.908 0.845 0 40 JCAB C[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 15972847 QZJXOAXJLCTDBY-MSKJCXHTSA-N 464.316 0.729 0 40 JCAB COC(=O)[C@@H]1O[C@H](n2cnc3c(=S)nc[nH]c32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 4963008 UYJVZDPFJLYJCW-LYUDMSCLSA-N 468.444 0.354 0 40 JCAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)N1CCOCC1 9442766 OAXYFTBVQYPMJR-UHFFFAOYSA-N 454.530 0.708 0 40 JCAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c1 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460.922 0.104 0 40 JCAB CC(=O)N1CC[C@H]2O[C@H]3c4ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc4OC(C)(C)[C@@H]3C[C@H]2C1 257284268 PBZISWKAFXUBFE-UZTIYJMISA-N 493.553 0.351 0 40 JCAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12685957 OVSMGMGIFPRPHR-UHFFFAOYSA-N 498.533 0.927 0 40 JCAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 16046933 WMDMVCXDNHULKA-FUHIMQAGSA-N 488.566 0.826 0 40 JCAB COc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3N3[C@@H](c4ccc(OC)cc4)[C@H]4C(=O)N(C)C(=O)[C@@H]4N23)cc1 19880339 MAUSLCIJLGNLSL-YGBDOONVSA-N 490.516 0.999 0 40 JCAB CS(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1 20030776 MTNPRTGCOUCLBI-UHFFFAOYSA-N 481.596 0.786 0 40 JCAB C[C@]1(c2ccc3c(c2)OCCCO3)C(=O)N(CN2CCN(c3ncccn3)CC2)C(=O)N1CO 24574596 XCGZQYPMEQRIDO-QHCPKHFHSA-N 468.514 0.847 0 40 JCAB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C[C@@H]1[C@@H]2C(=O)OC 103885341 YEGXVLDEOIDHGW-NSIJYDIKSA-N 462.451 0.888 0 40 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36386032 JFJOVDWKKIGKND-LJQANCHMSA-N 452.552 0.745 0 40 JCAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224295735 FILPRPJRQKQOOI-UHFFFAOYSA-N 493.563 0.811 0 40 JCAB COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(C2CCN(C(C)=O)CC2)C3)c1 514288806 FQSUJXAIDDBGHB-XZOQPEGZSA-N 456.587 0.789 0 40 JCAB biogenic,in-vitro O=C(O)[C@@H]1O[C@H](Oc2ccc(/C=C/c3cc(O)cc(OS(=O)(=O)O)c3)cc2)[C@H](O)[C@H](O)[C@H]1O 575417566 ZHTVMOZPBFOELE-LGDNILOMSA-N 484.435 0.015 0 40 JCAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)N(C)CCO)CC(=O)N[C@@H](Cc2ccccc2)C1=O 643582499 CWNHTJODWWHCEM-SFTDATJTSA-N 496.564 0.204 0 40 JCAB CC(C)(CC(=O)O)CC(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc4c(c3)OCO4)CO[C@H]12 4259931 XEMJMIBHRCKPRU-MBZVMHRFSA-N 475.458 0.909 0 40 JCAB biogenic,in-vitro Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 9498164 IOFYASIXYGVWDN-GFCCVEGCSA-N 470.577 0.170 0 40 JCAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12687479 MHQWUILHRXDTPW-LJQANCHMSA-N 484.534 0.626 0 40 JCAB COC(=O)C1CCN(S(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)CC1 13682797 DRMSLZKLNLVDCW-LBPRGKRZSA-N 460.530 0.581 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 14083329 NGQFSZKHINRSHG-MJGOQNOKSA-N 455.602 0.479 0 40 JCAB O=C(CN1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1)N1CCOCC1 22914435 UCORAVTXNCWNHS-HXUWFJFHSA-N 458.559 0.598 0 40 JCAB CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)CCCCNC(=O)OC(C)(C)C)[C@@H](O)[C@H]1O 257231179 GFQGYPIUWYEZOX-GFOFROLCSA-N 463.539 0.714 0 40 JCAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(C(=O)C3CC3)CC2)c1 8728381 PPHCFMMIPNNAMH-UHFFFAOYSA-N 450.561 0.468 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)cc3C3CC3)[C@@H]2SC1 9431489 YCPWHETUDKVPEF-KDOFPFPSSA-N 470.454 1.000 0 40 JCAB Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc12 9939219 AYLJCAPKJMBZTO-UHFFFAOYSA-N 474.568 0.972 0 40 JCAB CCOC(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 13037906 CIWUMMUEGRNDLX-UHFFFAOYSA-N 458.968 0.947 0 40 JCAB COc1ccc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCOCC1 13121342 FOIZQXAOZCHOPM-HXUWFJFHSA-N 466.516 0.375 0 40 JCAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]21 15958803 PVHFXTHSKZOUDZ-UNNNGVNHSA-N 481.896 0.548 0 40 JCAB biogenic CCN(C(=O)[C@H](C)Sc1nnc(CCC(N)=O)n1Cc1ccco1)[C@H]1CCS(=O)(=O)C1 32895047 NTBMPSNTAQYTPR-KBPBESRZSA-N 469.589 0.854 0 40 JCAB CNc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)CCCCNC(=O)OC(C)(C)C)[C@H](O)[C@@H]1O 257231180 GFQGYPIUWYEZOX-UWWPHRKUSA-N 463.539 0.714 0 40 JCAB CN1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C[C@@]3(O)CCCN(c4cnccn4)C3)cc2)CC1 257235200 GWWGRSMPMAOIKJ-QHCPKHFHSA-N 488.614 0.516 0 40 JCAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3c(O)nc(O)nc3O)c2=O)=N1 409040726 UEDOODGUOAXWED-GLNPCMGASA-N 454.464 0.705 0 40 JCAB CCOC(=O)C1=c2s/c(=C/c3cccnc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccnc1 8448684 BMMFSFJKCONAPU-AAGJOFLKSA-N 464.503 0.340 0 40 JCAB COc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N1CCOCC1 9048692 MBLGRZVSIILSSK-UHFFFAOYSA-N 474.499 0.709 0 40 JCAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12910161 GWTSHYDDZRCDBO-GXTWGEPZSA-N 466.965 0.586 0 40 JCAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)C[C@H]2CCCO2)cc1 13151022 HPWRFZBIHNQIIZ-ZWKOTPCHSA-N 453.561 0.576 0 40 JCAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1OC 20612194 IVYVMUFWZXLWBC-OFCWLIIESA-N 492.532 0.851 0 40 JCAB biogenic Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2nc(N)nc(N(C)C)n2)cc1C 23076005 WBVPJJFCRWHSLQ-HIFRSBDPSA-N 450.521 0.004 0 40 JCAB CC(C)CN1C[C@@H]2Oc3cc(-c4cnn(C)c4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1 1534611931 CZYCYFXXDWORRB-ZVDOUQERSA-N 463.604 0.759 0 40 JCAB COc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)CC2=O)cc1 12407151 NVWOWCHZLBMRBZ-SJORKVTESA-N 463.556 0.590 0 40 JCAB CCN(C(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)[C@H]1CCS(=O)(=O)C1 12586321 QWSRZIHAPNMGQF-CABCVRRESA-N 477.630 0.619 0 40 JCAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(C(=O)N(C)C)CC1 13098143 YPONUXHCKOWEBG-INIZCTEOSA-N 452.577 0.835 0 40 JCAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14136755 KUNMEZYVSNWMAC-INIZCTEOSA-N 462.528 0.225 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2cc(Br)ccc2F)c(=O)n1CC(=O)N1CCOCC1 97993558 WDHKZNGJRXPOIE-JRXAHFEWSA-N 499.358 0.843 0 40 JCAB Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(F)cc2)cc1 100681374 RTIXSXKVDVSHHM-GOSISDBHSA-N 499.402 0.935 0 40 JCAB O=S1(=O)CC[C@H](N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Br)cc2)C1 575421305 IXABXWWJMDDLNL-STQMWFEESA-N 472.404 0.814 0 40 JCAB COCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2cc(Cl)ccc2c1=O 3359179 FASLZRCRKKYVEE-UHFFFAOYSA-N 465.919 0.651 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C[C@@H]1CCCO1 9534173 NDQCGLXZFPRHJW-AWEZNQCLSA-N 498.587 0.612 0 40 JCAB Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1S(=O)(=O)N1CCCCC1 9613092 YCUYWKHDHODCEX-UHFFFAOYSA-N 452.562 0.874 0 40 JCAB Cc1ccc2c(c1)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15968427 UBKPUCLUAMBWBG-DTHKZBPFSA-N 476.489 0.910 0 40 JCAB biogenic NS(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20033124 DLNMUHOFNLWQJT-UHFFFAOYSA-N 467.569 0.604 0 40 JCAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N1CCN(CCO)CC1 20647185 JVBDONNETOIAOY-HDYDNRTBSA-N 480.631 0.413 0 40 JCAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 21640309 PBOFUQYNXDLZDN-QUCCMNQESA-N 462.572 0.650 0 40 JCAB CCCCn1c(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2cc(S(N)(=O)=O)ccc21 22801982 NTBSNHLFJAEYLG-MRXNPFEDSA-N 469.633 0.789 0 40 JCAB Cn1cc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3nnc4ccccn34)CC2)cc1C(N)=O 25450456 KSELLZCAFXUHNK-KRWDZBQOSA-N 485.570 0.931 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1 84025671 ATRUHJIGTNATSR-UHFFFAOYSA-N 483.635 0.749 0 40 JCAB CC1(C)c2sc(=O)[nH]c2S[C@@H]2C(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C(=O)[C@@H]21 96300095 HFDMZRMRHGLQDH-NEPJUHHUSA-N 482.565 0.459 0 40 JCAB Cc1cn([C@H]2COC3(CCN(C(=O)c4cccc(OCCN)c4)CC3)C[C@]2(C)O)c(O)nc1=O 257304602 SMJFKNJAPXIMIC-CVDCTZTESA-N 472.542 0.982 0 40 JCAB COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1 575426493 UNCFAXNMXNSTLV-GHMZBOCLSA-N 465.764 0.626 0 40 JCAB COC(=O)C1(C(=O)OC)NO[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]21 3125549 TVUGHXCDMSTIQF-UWVGGRQHSA-N 480.783 0.139 0 40 JCAB Cn1c(N)c(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(=O)n(C)c1=O 3577832 BNJTYDOVRMSRQS-UHFFFAOYSA-N 462.418 0.507 0 40 JCAB COc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 12406231 HJXMUXWOPDHTQS-JRSUCEMESA-N 453.444 0.730 0 40 JCAB COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n2N)cc1OC 12644835 WSGLDRMYJZBYJM-UHFFFAOYSA-N 478.556 0.978 0 40 JCAB COc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1 12995190 LTZKFGDHSCQFJT-HIFRSBDPSA-N 474.557 0.328 0 40 JCAB NS(=O)(=O)c1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cc1 21868715 QTKZDVZTLRNJEA-UHFFFAOYSA-N 462.553 0.835 0 40 JCAB Cc1ccc(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCCCC1 22803875 UCUSLDJUQLYUCZ-FQEVSTJZSA-N 498.671 0.913 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)cc1 38771640 MEPQUORZRKAYIR-QGZVFWFLSA-N 458.606 0.346 0 40 JCAB CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(O)nc3=O)[C@@H](O)[C@@H]2O)cc1 257342490 ZOXFIAITBFYFKQ-PSBWJHGTSA-N 474.514 0.829 0 40 JCAB Cn1c(=O)c2c(ncn2C[C@H](COC(=O)c2cccnc2)OC(=O)c2cccnc2)n(C)c1=O 1999280 ZMXGPGZXYJCCHZ-MRXNPFEDSA-N 464.438 0.306 0 40 JCAB biogenic,in-man NC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](O)[C@H](O)C1 3840081 JZNIBZLEPOMNBC-XMTFNYHQSA-N 450.561 0.313 0 40 JCAB biogenic,in-vitro Cn1c(=O)c2c(nc(N3CCCC3)n2CCSc2nnnn2-c2ccccc2)n(C)c1=O 9156808 PVROMKADMRGWJM-UHFFFAOYSA-N 453.532 0.802 0 40 JCAB Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCc1ccncc1 9519513 FNHQRROYIDAABT-GOSISDBHSA-N 450.492 0.699 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 13689582 VFUCDCRSIPYYBU-UHFFFAOYSA-N 467.569 0.815 0 40 JCAB NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 16021535 ZRDFJZNCEIPQJJ-ODSAXCBOSA-N 480.452 0.741 0 40 JCAB O=C(NCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc2c(c1)OCO2 23701459 WCVHLKWNKCGGMJ-UHFFFAOYSA-N 455.496 0.559 0 40 JCAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1 32809428 LXSDQDXJNYGCOP-UHFFFAOYSA-N 491.636 0.613 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1 35307450 KHBDKVRCVCPFDO-UHFFFAOYSA-N 466.560 0.209 0 40 JCAB O=c1c(-c2ccc3c(c2)OCCCO3)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12 105365609 IENZDLRFOZZESC-LBRNTXKHSA-N 472.446 0.800 0 40 JCAB Cn1c(=O)c2ncn(CC(=O)N3CCCC[C@@H]3CCNC(=O)c3ccccc3)c2n(C)c1=O 257247288 IYHMYTOQRKWQKM-QGZVFWFLSA-N 452.515 0.635 0 40 JCAB Cc1nc(C(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)nn1-c1ccccc1 257277443 NXZNFIAUIWCFND-PXNSSMCTSA-N 463.560 0.640 0 40 JCAB COc1cc([C@H](CC(=O)NCCS(=O)(=O)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 524729491 VSENOZXWFXSJKJ-AWEZNQCLSA-N 454.501 0.898 0 40 JCAB biogenic CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc3ccccc3c2)CC1 2423209 CRDTUIHMSQIREJ-SFHVURJKSA-N 464.526 0.768 0 40 JCAB CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)[C@H]2SC1 4066578 PZPZLYAELPRKDH-PBFPGSCMSA-N 459.484 0.221 0 40 JCAB biogenic COC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1 9612771 JTWDMHLDXPYLPJ-UHFFFAOYSA-N 468.528 0.584 0 40 JCAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2cnccn2)CC1 11086938 CSOWHDVRVQHFIM-UHFFFAOYSA-N 472.571 0.439 0 40 JCAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12945378 VSLVXYZGZLIKSP-UHFFFAOYSA-N 470.511 0.970 0 40 JCAB COCCN(C(=O)COC(=O)c1ccc(C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13004011 QTEQPOWUMXPVNM-UHFFFAOYSA-N 456.455 0.905 0 40 JCAB COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 24844150 IRBASJPXARANRL-UHFFFAOYSA-N 483.568 0.975 0 40 JCAB Cc1nccn1CCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2C(=O)N1 643562565 QRXROOMXJZHMBE-PMACEKPBSA-N 498.584 0.536 0 40 JCAB O=C1CN(C(=O)c2ccc(NC(=O)Nc3ccc(C(=O)N4CCNC(=O)C4)cc3)cc2)CCN1 1565524442 HIPVUZLXCMPAAX-UHFFFAOYSA-N 464.482 0.475 0 40 JCAB COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)c3cccs3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1 3838773 QKVRWFNQNLPVDW-SFNKJDCFSA-N 459.524 0.120 0 40 JCAB biogenic,in-vitro Cn1c(=O)c(C(=O)COC(=O)CNC(=O)c2cccs2)c(N)n(Cc2ccccc2)c1=O 8825518 UUPRDPFHCLFWFO-UHFFFAOYSA-N 456.480 0.395 0 40 JCAB CC(C)CN(C(=O)COC(=O)c1cnccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 18197626 HQTRBCIJVWRAJX-UHFFFAOYSA-N 452.471 0.803 0 40 JCAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 23985652 QKYBDIKUNGIADW-UHFFFAOYSA-N 467.569 0.849 0 40 JCAB Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2)cc1 222755979 RHVVKWZGIMUCJV-UHFFFAOYSA-N 455.558 0.719 0 40 JCAB COc1ccc(CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 245225826 RMKSJIQTGXYMDC-LLVBAIKDSA-N 467.471 0.868 0 40 JCAB Cc1oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 252693853 GGRWRHLHBYOJFX-FRPFDOCJSA-N 472.446 0.718 0 40 JCAB CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1C=CCCNC(=O)C=C[C@@H](C(C)C)NC1=O)C(C)C)C(=O)O 936069825 RUWSLQOIGKYPEZ-ZULIPRJHSA-N 493.605 0.677 0 40 JCAB biogenic,in-vitro CC(C)NC(=O)N1C[C@@H]2Oc3cc(-c4cnn(C)c4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1 1534612844 NDOXICIFFTWRPR-NSHGMRRFSA-N 492.602 0.221 0 40 JCAB COc1ccc(NC(=O)CNC(=O)CNC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1 2674091 ZEYQHAUAXCXKOT-WVXKDWSHSA-N 493.513 0.263 0 40 JCAB biogenic Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(=O)n(C)c1=O 3221339 FUAVYRAIGPPNEJ-UHFFFAOYSA-N 490.469 0.646 0 40 JCAB NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 3443100 KRZCOWYSVZTEDU-UHFFFAOYSA-N 461.525 0.574 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2cccc(OC)c2)c(N)n(Cc2ccccc2)c1=O 8965659 ZCNOBNTXVQSMET-UHFFFAOYSA-N 481.461 0.862 0 40 JCAB C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12 9231954 RNIADBXQDMCFEN-HWLDRHTQSA-N 476.869 0.059 0 40 JCAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)N1CCOCC1 9562573 PZTDFRIDXAOKHS-UHFFFAOYSA-N 467.466 0.919 0 40 JCAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12140227 OMZKUMPKDVGECU-FQEVSTJZSA-N 493.513 0.767 0 40 JCAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(=O)C2CC2)CC1 12685443 KFCLMFNVWAONBE-INIZCTEOSA-N 450.561 0.589 0 40 JCAB C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12794671 MXWSCZYQWWCBDS-PBHICJAKSA-N 473.573 0.765 0 40 JCAB COC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 19797316 HLXKLCCIBSLTSH-ROUUACIJSA-N 458.558 0.469 0 40 JCAB CCN(CC)S(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1 21489332 WRHPNVDLUIQIHF-UHFFFAOYSA-N 467.013 0.739 0 40 JCAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 23730958 ZDYNJGQPQJVAPB-UHFFFAOYSA-N 481.550 0.808 0 40 JCAB C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 242543276 JUZNIMUFDBIJCM-RIADUDJZSA-N 475.523 0.941 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1 3275438 ZMWJSHJWRWMZJV-UHFFFAOYSA-N 498.608 0.514 0 40 JCAB CCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 4257552 PHTZWFITMNFQCB-CJBTUOLMSA-N 460.435 0.743 0 40 JCAB CCN(CC)c1c(C)nnn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5722672 ZNLIRWNOHWVJJA-HMPZBHLVSA-N 484.506 0.688 0 40 JCAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 9048852 LUGUFKHCAOWQSD-QHCPKHFHSA-N 468.466 0.802 0 40 JCAB Nc1cccc2c1C(=O)N(CN1CCN(S(=O)(=O)c3cccc4nsnc34)CC1)C2=O 19078666 XGZMBWYHXVCAKT-UHFFFAOYSA-N 458.525 0.834 0 40 JCAB CCCCn1nnnc1COC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 24107919 KLMWZPYBKYPDMM-UHFFFAOYSA-N 450.521 0.683 0 40 JCAB Cc1cc(=O)n2nc(CN(C)CC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)sc2n1 62736120 DARSNJQBGFXSTG-UHFFFAOYSA-N 496.553 0.035 0 40 JCAB CS(=O)(=O)N1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 224339327 LNPZNCARJBVIJM-UHFFFAOYSA-N 459.590 0.638 0 40 JCAB CCn1c(C)nc2cc(C(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)ccc21 257235253 GXBKAADQYQZOJB-UUOWRZLLSA-N 479.541 0.950 0 40 JCAB C[C@@]1(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CCS(=O)(=O)C1 22800945 ZFBODYVKBWLITE-LJQANCHMSA-N 492.520 0.835 0 40 JCAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1=O 23994814 UTNIWQWDEPEQPC-AVRDEDQJSA-N 462.572 0.261 0 40 JCAB CS(=O)(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1 36357821 GNCJLJDQFIABQV-SFHVURJKSA-N 452.489 0.674 0 40 JCAB Cc1ccc2nc(COCC(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)nc(N)nc54)C3)[nH]c2c1 257228807 FVIRAXDVBSHTMR-IBRHDDFTSA-N 495.544 0.278 0 40 JCAB Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O 13593423 SZFUQHJSKAAVNL-LJQANCHMSA-N 490.969 0.943 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)CC1 14128548 KWMZRUIKZPERHO-RNODOKPDSA-N 467.548 0.625 0 40 JCAB O=C(O)CC[C@H](NC(=O)CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O 34074065 NRRYINZATARDIG-KBPBESRZSA-N 460.480 0.976 0 40 JCAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC(N2CCNC2=O)CC1 58066058 NWPWIAGBLNOXQD-UHFFFAOYSA-N 478.571 0.875 0 40 JCAB COc1ccccc1C(=O)N1CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC1 643584115 TYTXEWFRTOVOFA-BVSLBCMMSA-N 452.548 0.923 0 40 JCAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)N1CCOCC1)C2 1549167448 OGXFEDGIOVRDOQ-HXUWFJFHSA-N 456.543 1.000 0 40 JCAB Cc1cc(C(=O)N2CCN3CC(=O)Nc4cc(-c5ncnn5C)ccc4OC[C@H]3C2)n(C)n1 1772594468 CTDYKFCQLDAFCU-MRXNPFEDSA-N 450.503 0.682 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 9554024 ADWUVDWIBLAUEM-UHFFFAOYSA-N 454.530 0.860 0 40 JCAB CCOC(=O)C1=C(N)C(C(=O)OCC)=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1cccnc1 20459050 AOXWWNWKFLGLST-PRDNPTHXSA-N 478.530 0.621 0 40 JCAB CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O)[C@H]1CCS(=O)(=O)C1 22301607 PWOYLDXXAVBYCL-XOBRGWDASA-N 451.501 0.260 0 40 JCAB O=C(C1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23624977 SWKBASDPQFBUJX-SFHVURJKSA-N 479.628 0.299 0 40 JCAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35361065 DAWHFJMVWWCEIH-IBXSQZDTSA-N 472.446 0.930 0 40 JCAB O=C1CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2N1 13128986 FRGMSRNRTIPKFZ-UHFFFAOYSA-N 459.480 0.850 0 40 JCAB O=C(O)c1ccc(N2C(=O)C[C@H](N(O)[C@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)C2=O)cc1 18203157 OAYUHJAWOVHHHT-HOTGVXAUSA-N 467.390 0.738 0 40 JCAB CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(Br)cc2)CC1 20676882 FKKXDKUBUUGGDG-MRXNPFEDSA-N 452.353 0.352 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 24753798 IUDGVUZMNVYJLD-UHFFFAOYSA-N 473.598 0.318 0 40 JCAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)C1 31772859 VQVWAXPPNXOPBS-GOSISDBHSA-N 485.609 0.553 0 40 JCAB O=C(CNCc1ccc2c(c1)OCO2)N1CCN(C(=O)CNCc2ccc3c(c2)OCO3)CC1 35311415 VZWXXGUGQVRUIG-UHFFFAOYSA-N 468.510 0.694 0 40 JCAB COCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(S(N)(=O)=O)ccc21 100872958 HBDZWMUWGWMELX-XDOYNYLZSA-N 474.520 0.720 0 40 JCAB COC[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N[C@@H](C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643568676 CMQJMUXWAVGGPY-LNLFQRSKSA-N 474.558 0.558 0 40 JCAB COC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 2498415 GLTLBDMMJOGCAS-UHFFFAOYSA-N 453.546 0.795 0 40 JCAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 3279124 SDZUMAQGSVNSTR-UHFFFAOYSA-N 483.568 0.165 0 40 JCAB O=C(NCc1ccccn1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 9489710 FMKVTBXEZJQASE-INIZCTEOSA-N 483.344 0.624 0 40 JCAB CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 12930483 MWAKHOQORYCZEL-INIZCTEOSA-N 462.484 0.503 0 40 JCAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(C(=O)c2ccncc2)CC1 14184642 SSMSAZKONKZZKK-UHFFFAOYSA-N 499.593 0.679 0 40 JCAB COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c(OC)c1 575426416 STPKBPSBRAEQMP-NXEZZACHSA-N 495.790 0.634 0 40 JCAB CC(=O)Oc1ccccc1/C=c1\c(=O)n(Cc2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n12 1272762 ZRWMWTSCICFLOR-SFQUDFHCSA-N 457.446 0.558 0 40 JCAB CN(C)c1cc[n+](-c2nc(NC(=O)C(F)(F)F)nc3c2ncn3[C@H]2C[C@@H](O)[C@H](CO)O2)cc1 5956333 LGGVWPOOAPXSTI-FRRDWIJNSA-O 468.416 0.311 0 40 JCAB CC(=O)N[C@H]1[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O 8790197 KCISTTKKOUVKBR-OKKOYFSCSA-N 457.435 0.488 0 40 JCAB biogenic O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9222837 XJPCUDPAHUUGMN-UHFFFAOYSA-N 494.595 0.166 0 40 JCAB O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(N4CCOCC4)nc3)CN21)NC1CC1 15708362 AUXAHIZGDVMIPR-OTWHNJEPSA-N 487.630 0.205 0 40 JCAB biogenic,in-vitro Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15959596 ILPWWHYUYRVBOG-LJZUKVSMSA-N 476.489 0.828 0 40 JCAB biogenic O=C(NCCN1CCOCC1)[C@H]1Cn2ccnc2C2(CCN(C(=O)c3ccccc3)CC2)O1 96263244 GFXPCCHTEHYINN-HXUWFJFHSA-N 453.543 0.862 0 40 JCAB CC(C)c1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1 575422733 NCTXASWINXETRV-HZPDHXFCSA-N 450.604 0.680 0 40 JCAB CCOc1cc(CN2CC[C@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCOCC1 585271684 GPVABMAZTFWBJG-SANMLTNESA-N 490.645 0.897 0 40 JCAB C[C@@]1(O)CCN(C(=O)CC[C@]2(c3ccc(F)cc3)NC(=O)NC2=O)C[C@H]1n1ccc(O)nc1=O 2037880180 MTGZMUCTJLALPM-UJUVCNOISA-N 473.461 0.128 0 40 JCAB CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1C(=O)Nc1ccccc1F 2332242167 MRUDSTOSRYLMFV-ZQIUZPCESA-N 469.539 0.333 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc(Br)c(C)n3)[C@@H]2SC1 9431535 KAMWTXFZBCUMPX-WFASDCNBSA-N 473.305 0.256 0 40 JCAB O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14067554 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COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O 524729531 XQSZIMNDMSKRDI-GOSISDBHSA-N 460.483 0.815 0 40 JCAB biogenic CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O 524734361 WKLKCLHTPHVEPH-ROUUACIJSA-N 466.494 0.844 0 40 JCAB biogenic Cc1cc(C)n(CCOc2ccc(CN3CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C3)cc2)n1 585270617 NMMPWGICQZQKRM-NHCUHLMSSA-N 452.577 0.426 0 40 JCAB COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 585288249 ZJASKYXFAGXYMO-QHCPKHFHSA-N 485.528 0.239 0 40 JCAB CCOc1ccc(-n2c(=O)c3nn4c(=O)n(-c5ccc(OCC)cc5)c(=O)c4nn3c2=O)cc1 1643087 PKVFFXYTUAKHIW-UHFFFAOYSA-N 462.422 0.239 0 40 JCAB Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2ccnc2)c1 8684644 NGUXJOOXRLGIRW-IBGZPJMESA-N 463.560 0.560 0 40 JCAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1 9223632 GJHYWYBPUKVQHN-UHFFFAOYSA-N 482.584 0.912 0 40 JCAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)ccc21 9491802 UEDUKJMOPWURBN-UHFFFAOYSA-N 488.522 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C[C@@]1(O)CC2(CCN(C(=O)c3ccc(CN)cc3)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21 585286776 UTVYDVTUPBLXNQ-OPAMFIHVSA-N 466.546 0.837 0 40 JCAB CCOC(=O)CC[C@H](NC(=O)CC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC 6546121 OIQAIMGTDUYHKW-GJZGRUSLSA-N 474.507 0.159 0 40 JCAB COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc(C)c1C 8826088 GNHSZLXNKNOKNP-UHFFFAOYSA-N 463.472 0.081 0 40 JCAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2cnc3sccc3c2=O)c(=O)[nH]c1=O 9222581 ZCRWSWFGAZVADA-UHFFFAOYSA-N 482.522 0.770 0 40 JCAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 9634522 WTPIYRQRVBPZLP-DVQDXYAYSA-N 478.527 0.007 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1 13375888 RDTGETYTDVAZOM-OALUTQOASA-N 479.584 0.197 0 40 JCAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]21 15958847 GXXAHZABQHWCBG-CABYKGFESA-N 495.923 0.938 0 40 JCAB biogenic COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)c1 22610505 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COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1C 9600476 QZVVCKMOQZKCQX-IBGZPJMESA-N 465.503 0.922 0 40 JCAB C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)C[C@@H]1n1ccc(N)nc1=O 257275709 NQOHYPBGMFTHLC-AVRDEDQJSA-N 457.531 0.550 0 40 JCAB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)N2CCOCC2)ccc1OCC(=O)N1CCOCC1 9539410 TYVCWEZRAPTEAO-NRFANRHFSA-N 490.582 0.584 0 40 JCAB O=C(CNS(=O)(=O)c1c(F)cc(F)cc1Br)OCC(=O)N1CCCC1=O 11437738 DLFAHOJIZLYPLW-UHFFFAOYSA-N 455.233 0.698 0 40 JCAB Cc1cc(=O)n2c(ncn2CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1 32932624 GVLLPLBIAVYACU-UHFFFAOYSA-N 467.349 0.926 0 40 JCAB CN1[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1 96536587 GPQVYPQAZFDFAG-IMSXRSKXSA-N 465.602 0.912 0 40 JCAB biogenic,in-vitro C[C@@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@H]1n1ccc(=N)nc1O 585286504 SHRUMHJNMIPCPZ-XMSQKQJNSA-N 457.531 0.793 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cn2nc(C)cc2C)CCCCOC[C@H](O)[C@@H]1O 643583396 BYEZHGGMRQFOSJ-ONTIZHBOSA-N 454.568 0.114 0 40 JCAB Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 5741593 SGIQWIIDVMJDOA-UTBUEMAESA-N 492.326 0.668 0 40 JCAB CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)NC(=O)N[C@H]1C 9439606 OKDYZWBSCJEURP-LBPRGKRZSA-N 485.490 0.522 0 40 JCAB O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)CC2)cc1 11852425 CSFHSQMAKFKIJO-HQLHUWFYSA-N 485.562 0.898 0 40 JCAB COc1ccc(CCNC(=O)Cn2cnc3c(cnn3[C@H]3CCS(=O)(=O)C3)c2=O)cc1OC 16849772 YKZUINPYTUUJGI-HNNXBMFYSA-N 475.527 0.329 0 40 JCAB COc1cc(Cn2c(=O)c3c(N4CCN(C(C)=O)CC4)ccnc3n(C)c2=O)cc(OC)c1 23108440 CQZILOPGQPVWAC-UHFFFAOYSA-N 453.499 0.829 0 40 JCAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 97000507 PGHAIYKGCOIHSP-SFTDATJTSA-N 467.551 0.850 0 40 JCAB Cc1cc(C[C@H]([C@H]2C(=O)NC(=O)N(C)C2=O)[C@@H]2C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccncc1 239284684 BXDZZUPSAWHCKP-BJWYYQGGSA-N 480.481 0.297 0 40 JCAB Cc1nc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)NCCC(N)=O)cs1 4221727 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O=C(CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)N1CCOCC1 35307909 LMMZUZRNTZLKKU-KRWDZBQOSA-N 470.617 0.152 0 40 JCAB CCOCCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 36370496 OCWMCFOSSAHFHI-UHFFFAOYSA-N 470.530 0.325 0 40 JCAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 101460247 CXJXLWWLDGPBJE-YRXWBPOGSA-N 499.655 0.888 0 40 JCAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CCN(C(=O)c2ccc(O)cc2)CC1 1653617594 ZHPMBPTZXWHGPV-OAHLLOKOSA-N 458.540 0.775 0 40 JCAB COC(=O)[C@H](NC(=O)C1=C[C@@H](NC(=O)c2ccc(SC)cc2OC)[C@@H](O)[C@H](O)C1)C(C)C 3838483 ZOIYJJLUNUGGQR-PSBWJHGTSA-N 466.556 0.881 0 40 JCAB biogenic,in-vitro COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)C2)cc1 8693895 LKWSPXNHJGPFHF-UKRRQHHQSA-N 459.546 0.569 0 40 JCAB CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 8791788 KLACSBOZUSYUMW-HOTGVXAUSA-N 464.544 0.543 0 40 JCAB biogenic CC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]3CO[C@@H]2O3)CC1 12483161 AHMUDDPCJWOHEI-HSFUPAIVSA-N 458.437 0.844 0 40 JCAB biogenic,in-vitro C[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2 12715211 NMOMOCOGHJFBPS-DGCLKSJQSA-N 475.527 0.926 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1 31809548 IAFMSHPHBDJNKT-INIZCTEOSA-N 461.544 0.121 0 40 JCAB COc1cccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)nc(-n4ccnc4)n3)CC2)c1 36705759 BOOQMMYSQPBLQP-UHFFFAOYSA-N 486.558 0.413 0 40 JCAB COc1cc(NS(=O)(=O)c2ccc(N(C(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O)cc2)ncn1 67189418 RBERLKDFMWOICR-CDJQDVQCSA-N 476.423 0.427 0 40 JCAB Cc1ccc2nc(COCC(=O)N3CC[C@@H](n4cnc5c(N)nc(N)nc54)[C@](C)(O)C3)[nH]c2c1 257259175 KXEWJABXKJFPGQ-IVZQSRNASA-N 465.518 0.917 0 40 JCAB CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1 2037879702 LYTGDINOGYHZJC-YESZJQIVSA-N 490.948 0.298 0 40 JCAB O=C1CN(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)C2(CCCCC2)C(=O)N1 8725847 RQFVSGNJMJSCNJ-UHFFFAOYSA-N 482.584 0.383 0 40 JCAB COC(=O)Cn1c(=O)c(C(=O)CSc2nnc3ccccn23)c(N)n(Cc2ccccc2)c1=O 9120302 JRJTVGQKGJMDQU-UHFFFAOYSA-N 480.506 0.831 0 40 JCAB NS(=O)(=O)Cc1ccc(CNC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 9256612 CHFXIUUXYVYDDZ-JOCHJYFZSA-N 456.524 0.875 0 40 JCAB CS(=O)(=O)N1CCCN(CC(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)CC1 96991408 MWMFYWRUGBGYAD-GHRIWEEISA-N 484.575 0.946 0 40 JCAB Cc1c(C)[n+]([O-])c([C@@H](c2ccc(OC(F)(F)F)cc2)C2C(=O)NC(=O)NC2=O)n1CCO 524733381 MMUGYPHTFPMMCM-ZDUSSCGKSA-N 456.377 0.743 0 40 JCAB COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3c2=O)cc1OC 2553969 PMHWEGVKSVMZAG-PJKILVJMSA-N 490.461 0.665 0 40 JCAB CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4204381 WFUOWCBLXHATHL-ONUIULTDSA-N 481.454 0.996 0 40 JCAB CN(C(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21994586 DZZQDTXVXKAKEN-KRWDZBQOSA-N 466.450 0.513 0 40 JCAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)NCC(F)(F)F)n2C 32670035 MLGQETGKRSTOJE-UHFFFAOYSA-N 450.439 0.978 0 40 JCAB COCc1nc(N2CCOCC2)ncc1C(=O)OCC(=O)NCCc1ccc(OC)c(OC)c1 96182607 BOSVMPFYLFRBBQ-UHFFFAOYSA-N 474.514 0.993 0 40 JCAB CCN1CCN(C(=O)[C@@H]2CCC(=O)N[C@@H](C(C)C)C(=O)NCCOc3ccccc3C(=O)N2)CC1 643564793 GGTZBJWMQDZEHM-UGKGYDQZSA-N 487.601 0.379 0 40 JCAB CC(C)[C@@H]1NC(=O)CC[C@@H](C(=O)N2CCC(O)CC2)NC(=O)c2ccccc2OCCNC1=O 643566170 BNZKOEMDGZGHAH-RXVVDRJESA-N 474.558 0.198 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)COc1ccc2ccccc2c1 4038263 ZHGRSWTUEODVFP-QGZVFWFLSA-N 451.483 0.853 0 40 JCAB COC(=O)[C@@H]1O[C@H](n2cnc3c(=S)nc[nH]c32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4963006 UYJVZDPFJLYJCW-REVBEMBVSA-N 468.444 0.354 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)CC1 12879785 HKMMIJIVWACPLI-UHFFFAOYSA-N 497.599 0.225 0 40 JCAB CCn1cnc2c1c(=O)n(CC(=O)N(C)CC(=O)NC(C)(C)C)c(=O)n2Cc1ccccc1 17368277 ZSWXAIJPSRVYHJ-UHFFFAOYSA-N 454.531 0.801 0 40 JCAB COC(=O)[C@H]1O[C@H](Oc2ccccc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c2cccc3nccn23)CC1 257283623 OZBNEKBEFHBCNO-FQEVSTJZSA-N 472.590 0.935 0 40 JCAB COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c1 575425094 XMSZKOMQLZXTGY-VHSXEESVSA-N 495.790 0.634 0 40 JCAB COc1ccccc1C1=NO[C@H](Cn2c(NCCOCCO)nc3c2c(=O)n(C)c(=O)n3C)C1 9327470 WETOSMYYEJINCN-AWEZNQCLSA-N 472.502 0.056 0 40 JCAB CN1CCC(C(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)CC1 643566459 QUDKGJFZGSYLDQ-LEWJYISDSA-N 459.587 0.800 0 40 JCAB Cc1cc(/N=c2\c3nnnn3c3ccccc3n2[C@@]2(O)C(=O)NC(=O)N=C2O)n(-c2ccccc2)n1 3290192 PKKNYGIBFZYAIP-HAVVHWLPSA-N 484.436 0.657 0 40 JCAB COCCN(C(=O)Cn1ncc(Cl)c(Cl)c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3352908 UCFKEKHLAOCZSV-UHFFFAOYSA-N 495.323 0.710 0 40 JCAB COC(=O)[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4962999 WHOZVTRJBUHSGV-RFJMFJJWSA-N 470.822 0.345 0 40 JCAB COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CCO)nn2)CC1 8254010 UWGGMYSCGZPYDB-NRSPTQNISA-N 454.575 0.881 0 40 JCAB biogenic,in-vitro COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2N)cc1OC 9515835 HTQKWKSSQMUFJY-UHFFFAOYSA-N 492.583 0.775 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 9592262 FAHIAWRPNJBFDP-QFCZJPRCSA-N 468.411 0.847 0 40 JCAB O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12912570 AOVXEDRSIHPICO-LMMKCTJWSA-N 484.600 0.817 0 40 JCAB COCCCNC(=O)CN1CCN(c2ncc(C(=O)Nc3ccc(OC)cc3)c(N)n2)CC1 67336549 COUBEEYMLSJJCX-UHFFFAOYSA-N 457.535 0.594 0 40 JCAB NCCCCC(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1 643586598 VVPQOQHBDUOHEX-TUNNFDKTSA-N 469.554 0.119 0 40 JCAB C[C@@H](NC(=O)CNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)NCc1ccccc1 2665364 KLVZNEFRJJREIJ-GGTWPURDSA-N 491.541 0.320 0 40 JCAB biogenic Cc1cc(NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)no1 9713738 HEDPRIVSFVOXPQ-OCCSQVGLSA-N 467.456 0.060 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)c(C)c1 22357454 TVBJCNHJXUQTQD-QGZVFWFLSA-N 496.611 0.302 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C[C@H](C)O1 30596315 UCARABDVCARYGC-GJZGRUSLSA-N 461.562 0.118 0 40 JCAB CCc1ccc(N2C(=O)CN(CCc3ccc(S(N)(=O)=O)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 31773689 UOXATWUSMIEWBD-LEWJYISDSA-N 477.608 0.953 0 40 JCAB C[C@H](Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)[nH]c(=O)c2n1 8214365 VNZCGWSZJOIBAK-CABZTGNLSA-N 455.431 0.516 0 40 JCAB Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c2ccccc2c1=O 13145625 RLZNLZHXISVZKH-CQSZACIVSA-N 476.536 0.651 0 40 JCAB NC(=O)c1ccsc1NC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 21390888 FXXACAJRYXJWRP-UHFFFAOYSA-N 494.599 0.024 0 40 JCAB CC(C)(C)n1c(O)c([C@@H](c2ccncc2)c2c(O)[nH]c(=O)n(C(C)(C)C)c2=O)c(=O)[nH]c1=O 101361805 ZNPPHLLUOFXBDG-LBPRGKRZSA-N 457.487 0.883 0 40 JCAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCN(CCO)CC3)CC2)cc1 101475732 IQRMPRZISAJJTB-BGYRXZFFSA-N 480.631 0.332 0 40 JCAB CCCCCn1c(-c2ccncc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)c1=S 104195441 KDWMQRGEKPTREF-DIKXUDHVSA-N 451.549 0.782 0 40 JCAB CC(C)[C@H]1NC(=O)C[C@@H](C(=O)N2C[C@H](C)O[C@H](C)C2)NC(=O)c2ccccc2OCCN(C)C1=O 643565954 SHWUMAPQLKDKPD-WCIYBSDLSA-N 488.585 0.803 0 40 JCAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CNC1=NS(=O)(=O)c2ccccc21 12578167 CXNJPWSQRSLBQK-HNNXBMFYSA-N 479.584 0.557 0 40 JCAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 12863416 DEAUEQAXVCGBBN-ROUUACIJSA-N 490.557 0.806 0 40 JCAB biogenic Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 31808155 FEKLUIHCPFMPHR-UHFFFAOYSA-N 479.534 0.260 0 40 JCAB COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1 36370492 GAZNQEIMTQDATL-UHFFFAOYSA-N 462.510 0.920 0 40 JCAB Cc1nc(-c2cccc(NC(=O)N[C@@H]3C[C@H](Cn4cc(CN(C)C)nn4)[C@@H](O)[C@H]3O)c2)no1 225510275 LUNHDPNIYSONOF-AXUOBQJMSA-N 456.507 0.630 0 40 JCAB biogenic,in-vitro CN(C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)[C@H]1CCS(=O)(=O)C1 10602936 QYAYBEYVRBCYAW-HNNXBMFYSA-N 470.525 0.560 0 40 JCAB CCN(C(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)[C@@H]1CCS(=O)(=O)C1 12586329 QWSRZIHAPNMGQF-LSDHHAIUSA-N 477.630 0.619 0 40 JCAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)CC2)cc1 13733089 PHPBKOSYXOEHDJ-UHFFFAOYSA-N 478.615 0.863 0 40 JCAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1OC 15969213 KJDHFVIVMXGJFJ-WYMULPSZSA-N 492.532 0.851 0 40 JCAB biogenic CCOC(=O)CNC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1 17297037 VGJNSKYNWNJZDW-UHFFFAOYSA-N 474.499 0.015 0 40 JCAB CC(=O)N[C@@H]1[C@@H](Oc2ccc(C(=O)O)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 32594482 NLQCFUUQXJHDPI-RFBJODPTSA-N 467.427 0.420 0 40 JCAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(C(=O)C2CC2)CC1 33028473 YWRDZGHGGRPBOP-UHFFFAOYSA-N 451.545 0.987 0 40 JCAB C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NCCC3)[C@@H](C(=O)O)C1 200467050 HBGOYJZRVYRPOT-HYVNUMGLSA-N 494.618 0.457 0 40 JCAB O=C1CCCN1CCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Cl)c(O)nc3=O)C2)cc1 257292824 QNCDTBGZCYAURO-IRXDYDNUSA-N 462.890 0.662 0 40 JCAB CN1CCC2(CCOc3cc(N4CCOCC4)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1 1548888912 CFTAGJSEBSSZGZ-MOPGFXCFSA-N 494.614 0.010 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1 2661789 MFLSFPJBKVYFHL-UHFFFAOYSA-N 476.507 0.970 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc(C)c(Cl)c3C)[C@@H]2SC1 9974932 RTYDKGGTXYASFR-YOEHRIQHSA-N 456.908 0.845 0 40 JCAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O 11315744 JMJGCMRXPLBZJY-FQEVSTJZSA-N 460.468 0.511 0 40 JCAB CN1CCN(CCCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 20618061 OCXUJYAQWNRPTG-ZWKOTPCHSA-N 451.618 0.734 0 40 JCAB Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C)O[C@@H](C)C2)C(=O)N2CCN(C)CC2)cc1 22996799 WOKJPQNXRVYGHD-ROUUACIJSA-N 452.577 0.989 0 40 JCAB CCOC(=O)N1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)CC1 24470052 BVHNHWYMGQTAHJ-UHFFFAOYSA-N 466.560 0.890 0 40 JCAB C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 34878996 AIIYVCOHRQKFGH-GJYPPUQNSA-N 451.545 0.005 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccn3)CC2)cc1 36355040 AVHDRFINOLFWNK-IBGZPJMESA-N 457.556 0.618 0 40 JCAB NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(Br)ccc1Br 575420337 AXKDSCGKMAOQJJ-MNOVXSKESA-N 492.211 0.319 0 40 JCAB O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@H]12)c1cccs1 4270589 OFXTZQURANZSIJ-IYVPYFHTSA-N 463.497 0.816 0 40 JCAB biogenic,in-vitro CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 12535497 NCOMQERWXUEIFA-UHFFFAOYSA-N 491.526 0.977 0 40 JCAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14136753 KUNMEZYVSNWMAC-MRXNPFEDSA-N 462.528 0.225 0 40 JCAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 14137074 AXWAJIKQBMBFBR-UHFFFAOYSA-N 472.523 0.661 0 40 JCAB O=S(=O)(Cc1ccc(F)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 25372040 PBNIXABRTSGWJE-UHFFFAOYSA-N 484.575 0.894 0 40 JCAB C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C[C@@H](C)O1 30596310 UCARABDVCARYGC-HUUCEWRRSA-N 461.562 0.118 0 40 JCAB COC[C@@H]1O[C@H](O[C@H]2OC(=O)C([C@H](O)c3ccccc3)=C2c2ccccc2)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O 35270826 UCFGUMMLHWLLKJ-FNGHJNLMSA-N 499.516 0.671 0 40 JCAB biogenic,in-vitro CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12 57993009 WGGQZKBOKCQOLH-SFHVURJKSA-N 462.466 0.912 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1 72272105 KWAMOORKACRARH-HOTGVXAUSA-N 455.581 0.503 0 40 JCAB CCOC(=O)C1=C(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)NC(=O)N[C@@H]1c1ccc(C)o1 102798242 ANQWAJZXONLPFO-CYBMUJFWSA-N 474.499 0.825 0 40 JCAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCO)S(C)(=O)=O 223185365 JEIBWXJYJWXOJA-FQEVSTJZSA-N 465.547 0.766 0 40 JCAB CCOCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)NCCCOc2ccccc2C(=O)N1 643565794 JLYWGYAHIYNXIR-OALUTQOASA-N 476.574 0.757 0 40 JCAB NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1 3840135 HIEFEQRKCVBYGV-IYWMVGAKSA-N 472.473 0.286 0 40 JCAB biogenic,in-vitro COc1ccc([C@@H](CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N2CCCCC2)cc1 9646846 UTDKMZSOIIWFLJ-GOSISDBHSA-N 454.531 0.786 0 40 JCAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)C1=O 11904064 MICYWKNVYKFSEQ-CQSZACIVSA-N 451.530 0.300 0 40 JCAB C[C@@]1(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CCS(=O)(=O)C1 13135161 AITMFRQTXDFMFF-OAQYLSRUSA-N 465.597 0.840 0 40 JCAB O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 13150945 DAHYNHJEPAGJJP-IRXDYDNUSA-N 473.979 0.921 0 40 JCAB O=CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 19818675 CUORRDKCYYVSNL-INIZCTEOSA-N 455.437 0.135 0 40 JCAB O=C(c1c(-n2cnnn2)sc2c1CCC2)N1CCCN(S(=O)(=O)N2CCCC2)CC1 524734976 WNOZEHLOLNQLKK-UHFFFAOYSA-N 451.578 0.701 0 40 JCAB CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O 2037883925 JGTSFIMFKSORAV-FGZHOGPDSA-N 456.478 0.530 0 40 JCAB C[C@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 2131876 HVOXVMJQPASPIQ-NXXSPTCGSA-N 450.451 0.905 0 40 JCAB biogenic CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 3324335 FORHFUVHWYUVHQ-GFCCVEGCSA-N 454.530 0.448 0 40 JCAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCn1nnc2ccccc2c1=O 3420376 ZSLBBIDMTKRZJZ-UHFFFAOYSA-N 458.496 0.946 0 40 JCAB CCN(C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O)[C@@H]1CCS(=O)(=O)C1 9154288 IFRXDKUNNODWNV-QGZVFWFLSA-N 473.555 0.464 0 40 JCAB Cc1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 9492219 XLINBLIZUDYYEO-UHFFFAOYSA-N 492.583 0.833 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1OC 12080724 ZGCBAHUYMILQFS-NRFANRHFSA-N 485.493 0.706 0 40 JCAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3CCN(CC)CC3)CC2)cc1 14246550 XXRFFJSLXLNDBZ-SFHVURJKSA-N 466.604 0.722 0 40 JCAB O=C(Nn1cc(C(=S)N2CCOCC2)nn1)c1nnn2c1SCC(c1ccccc1)=N2 16949463 CODGNSTXVOMSAR-UHFFFAOYSA-N 455.529 0.619 0 40 JCAB Cn1c(=O)c2c(ncn2CCOC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)n(C)c1=O 32668341 WMVOYVCDJPKGNT-MRXNPFEDSA-N 475.527 0.220 0 40 JCAB COc1cccc(CN2C[C@@H](O)CNS(=O)(=O)c3ccccc3OC[C@]3(C[C@H](O)[C@H](O)C3)C2)c1 253401505 NBVZQYCGQBSOIM-WWOUZDQESA-N 492.594 0.731 0 40 JCAB COCCN(C)CC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(C)=O)C[C@H]1CC(C)C 643586712 UYSHCVSYXBITNL-GBEXAXCTSA-N 489.654 0.204 0 40 JCAB CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccccc1C(=O)O 8834423 YWHNVIHLNZLULL-UNJWAJPSSA-N 467.427 0.420 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2cccs2)cc1 9577622 NJJSKLHEEKAXGR-KRWDZBQOSA-N 467.569 0.969 0 40 JCAB COC(=O)[C@H](NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@H](O)C1)C(C)C 15675338 HBECDAFFRPTMPI-OHDICMOHSA-N 454.520 0.262 0 40 JCAB biogenic,in-vitro COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1OC 15969215 KJDHFVIVMXGJFJ-CPVJYWEUSA-N 492.532 0.851 0 40 JCAB biogenic CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 18172892 IOZWPQTUIONXMZ-OAQYLSRUSA-N 478.553 0.762 0 40 JCAB CCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21986617 DMANXTHEOCBVJW-UHFFFAOYSA-N 485.522 0.555 0 40 JCAB CN(C(=O)COC(=O)Cn1c(=O)oc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22040813 MQONUMIAPQGZDT-UHFFFAOYSA-N 479.449 0.281 0 40 JCAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCCN1CCOCC1 22851121 CJCXUFDYXAKJGT-IBGZPJMESA-N 484.594 0.632 0 40 JCAB COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4ccc(CO)o4)CN32)cc1 22922275 DZOSLESZEBLAQM-SVMVAKDDSA-N 456.543 0.908 0 40 JCAB biogenic,in-vitro COc1cc(OC)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 35592586 QUFQJZKVDGOCSA-CJBTUOLMSA-N 460.435 0.656 0 40 JCAB Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3cccc(OCCCN)c3)C[C@H]2O)c(=O)nc1O 257312051 UMGMJSXGLGGWLY-GEQKSPFYSA-N 460.531 0.402 0 40 JCAB CN(C)C(=O)[C@@H]1CN(CC2(O)CCN(c3ccccc3F)CC2)CCN(S(C)(=O)=O)C1 585282850 IMPAOEROWHNZCA-QGZVFWFLSA-N 456.584 0.439 0 40 JCAB Cc1nn(C)c(C)c1CCNC(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)NCCCOc2ccccc2C(=O)N1 643565635 LANGNZGNEVWBMK-JXFKEZNVSA-N 498.584 0.288 0 40 JCAB CCOCCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2C(=O)N1 643566899 YZVDZHFHJGVYGL-SFTDATJTSA-N 496.564 0.564 0 40 JCAB O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 4018727 BAIAFWNWTHLWBX-PBZQEHOFSA-N 458.419 0.410 0 40 JCAB CCOC(=O)C1CCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)CC1 11906130 IQDQLNGAWRJFTP-UHFFFAOYSA-N 460.530 0.726 0 40 JCAB CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NCCO 13626017 PCTBGLXYZYJNDY-GUYCJALGSA-N 483.616 0.731 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c1 14702322 WLPHMQJMEIBOLE-UHFFFAOYSA-N 467.548 0.411 0 40 JCAB Cn1c(COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc(=O)n(C)c1=O 32865374 MDMMLRBFICWMOO-CQSZACIVSA-N 475.445 0.999 0 40 JCAB COCCn1cnc2cc(C(=O)N3CC[C@@H](n4cnc5c(N)nc(N)nc54)[C@](C)(O)C3)ccc21 257209748 BRSOPAHMVBHENQ-OPAMFIHVSA-N 465.518 0.825 0 40 JCAB COCCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643565548 JCVLEGNTXMIPLN-OALUTQOASA-N 476.574 0.710 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(N)ncnc3[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4824169 RHIGIIBGFLCJOM-ACDVHTNFSA-N 497.486 0.110 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)[C@@H](C)O)cc1 8726342 QHCOEVOQRKETGE-QVKFZJNVSA-N 495.529 0.802 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)cc1OC 9519498 JBVJZFIIPIWVKJ-IBGZPJMESA-N 478.527 0.269 0 40 JCAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(C)c(C)c2)CC1 10274065 KHLYFZSZPZIJSN-KRWDZBQOSA-N 456.547 0.622 0 40 JCAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 12854906 DTUNHZWMIFTOEE-GOSISDBHSA-N 468.601 0.911 0 40 JCAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 14198295 FZEFMSFRMYBQLU-QFIPXVFZSA-N 497.537 0.650 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 36384977 BLVSQVRHCOTBCO-LJQANCHMSA-N 499.655 0.960 0 40 JCAB CC(C)C[C@@H](NC(=O)/C=C/c1ccco1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O 71789672 ZLFQNOJSYZSINX-QEISBLHKSA-N 476.530 0.520 0 40 JCAB in-vitro O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3c[nH]c4ccccc34)C2)C1=O 225394055 WNFVMNUNHDXEEV-NQIIRXRSSA-N 465.554 0.539 0 40 JCAB biogenic,in-vitro C/C(=C\CO)CC[C@H]1[C@@]2(C)C[C@H](O)C[C@@](C)(CO)[C@H]2[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C[C@@]1(C)O 1549184120 CMXGPNPYRXWKRP-FEBBQOTLSA-N 488.618 0.076 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc(Br)c(C)n3)[C@H]2SC1 8715728 JAZFJYBKBDRDDW-JIYNIHLBSA-N 487.332 0.817 0 40 JCAB O=C(Cn1nnc(COc2ccccc2)n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9793338 XYNIZPXDILGDIL-UHFFFAOYSA-N 456.528 0.926 0 40 JCAB C[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2 12715208 NMOMOCOGHJFBPS-AAEUAGOBSA-N 475.527 0.926 0 40 JCAB C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)CS2 12772031 VDTFJAYRILYTKP-QRWLVFNGSA-N 467.569 0.745 0 40 JCAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 13003458 RWPGEAIWCWMDSG-UHFFFAOYSA-N 464.544 0.729 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2CCSc1nc2ccccc2o1 22460696 GKUAQZUUIMPVRU-UHFFFAOYSA-N 471.543 0.471 0 40 JCAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CSC[C@@H]3C(=O)N3CCOCC3)cc2)C[C@@H](C)O1 25035803 TVMGWBBAZIKNJN-JTDSTZFVSA-N 483.612 0.858 0 40 JCAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(c2ncccn2)CC1 9257279 WZNOQTFNZKOHML-CQSZACIVSA-N 451.578 0.023 0 40 JCAB CN1C(=O)C(C(c2ccccc2F)C2C(=O)N(C)C(=S)N(C)C2=O)C(=O)N(C)C1=S 9323254 CCFKTYINIIXNFM-UHFFFAOYSA-N 450.517 0.572 0 40 JCAB COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)N1CCC[C@@H](C)C1)c(=O)n2Cc1ccccc1 9442506 STMYAAORDJKWMN-GOSISDBHSA-N 497.552 0.856 0 40 JCAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1 12865385 WTLDHYSXJIRVBI-SNPRPXQTSA-N 461.581 0.822 0 40 JCAB biogenic C[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)n1cc(Cl)cn1 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Cn1c(=O)c2c(ncn2CCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)n(C)c1=O 32668339 WMVOYVCDJPKGNT-INIZCTEOSA-N 475.527 0.220 0 40 JCAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCO)c1ccccc1)S(C)(=O)=O 223467958 MTWKAKIRYGGGGJ-HXUWFJFHSA-N 451.520 0.896 0 40 JCAB CC(C)C(=O)N[C@H]1C[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)O[C@@H]2CCC[C@@H]12 257306659 SVGDRELISLFWHK-WEKRKSOESA-N 465.543 0.636 0 40 JCAB COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3c2=O)cc1OC 257513548 PMHWEGVKSVMZAG-SMQFJCFBSA-N 490.461 0.665 0 40 JCAB Cn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)CCCN3Cc4ccccc4C3)C[C@@]2(C)O)n(C)c1=O 2037880117 AYNCKYFJNIQCDI-KBMIEXCESA-N 480.569 0.754 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccnc3)c2=O)=C(C(=O)OCC)[C@H]1c1cccnc1 12467118 DIHRXPQLPUBAEI-YTBHAWNYSA-N 478.530 0.730 0 40 JCAB CC(C)CN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1)[C@H]1CCS(=O)(=O)C1 13038111 CPTXXGWCYJBPCU-KRWDZBQOSA-N 475.608 0.804 0 40 JCAB CC(C)CCNC(=O)CN(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 19446946 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O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 15513800 KCQLWVYBDOAOJJ-UHFFFAOYSA-N 468.535 0.712 0 40 JCAB COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CCN(c2ncccn2)CC1 21185014 JQYODFSCEABGQE-QGZVFWFLSA-N 461.544 0.367 0 40 JCAB CCOC(=O)C1=C(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)NC(=O)N[C@@H]1C 32910019 WOOLGGNMVDGMFC-CQSZACIVSA-N 481.527 0.691 0 40 JCAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)C1 35385049 ZVCANDLVYKPRDX-KGLIPLIRSA-N 474.557 0.972 0 40 JCAB COc1ccc(-c2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 79480595 YBZMPSSMCYPMIG-LSDHHAIUSA-N 453.542 0.835 0 40 JCAB CC(C)N(C[C@@H](O)COc1ccc(CC(N)=O)cc1)C[C@@H](O)COc1ccc(CC(N)=O)cc1 4574490 SYUQLMYOHVGLTC-NHCUHLMSSA-N 473.570 0.632 0 40 JCAB in-vitro O=C(NCc1cccnc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9519530 OYZOYUZEHGGSCV-KRWDZBQOSA-N 452.920 0.905 0 40 JCAB CCN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCS(=O)(=O)C1 10932376 RZFWRNWUFBTUTE-OAHLLOKOSA-N 492.547 0.039 0 40 JCAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 12595291 XDTAYTJERVPJKI-SFHVURJKSA-N 498.671 0.872 0 40 JCAB CCOCCCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1=O 12868944 UQTZTYHXWUILCJ-UHFFFAOYSA-N 472.951 0.821 0 40 JCAB C[C@@H](O)[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]21 20572503 QZJXOAXJLCTDBY-PNEHTFGWSA-N 464.316 0.729 0 40 JCAB CN(C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)c1ccccc1C(=O)NCc1ccco1 22914452 ODSCIOPISPNSOB-UHFFFAOYSA-N 483.569 0.649 0 40 JCAB CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 65512203 IUKIXAVOGYACLP-SFHVURJKSA-N 482.603 0.831 0 40 JCAB CCCCn1c(O)c([C@@H](c2ccncc2)c2c(O)[nH]c(=O)n(CCCC)c2=O)c(=O)[nH]c1=O 102550516 HCUMNGORDAQEAI-AWEZNQCLSA-N 457.487 0.973 0 40 JCAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1 9120571 TWNUDABNDROFSX-UHFFFAOYSA-N 454.486 0.266 0 40 JCAB COC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1 9166594 PIFACHFDUZOVPG-RHFRXIPYSA-N 481.454 0.508 0 40 JCAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O 9950849 PSZFFMPRIOXHEE-JOCHJYFZSA-N 452.471 0.364 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1 12799480 YDWTXPBKMKPEOC-UHFFFAOYSA-N 455.514 0.357 0 40 JCAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12864420 KGFSLLYKAJOXKB-UHFFFAOYSA-N 461.543 0.211 0 40 JCAB O=C(c1cc(Br)ccc1-n1cnnn1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 71282230 WEIYGGLPNOXPFQ-ZDUSSCGKSA-N 455.338 0.370 0 40 JCAB Cc1cn([C@@H]2CN(C(=O)CC[C@@]3(c4ccc(F)cc4)NC(=O)NC3=O)CC[C@@]2(C)O)c(O)nc1=O 257268556 MMFHYRHUGWCNPY-AVIJNYRZSA-N 487.488 0.436 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)O[C@H](CO)[C@H](O)[C@H]1O 504208035 KCISTTKKOUVKBR-FBKNVZDASA-N 457.435 0.488 0 40 JCAB biogenic Cc1nc(C(=O)N2CC[C@H](NC(=O)c3cnccn3)C[C@H]2C(=O)N[C@H](CC(C)C)C(N)=O)cs1 4221717 ZQXBRKSZFZUSOI-DAYGRLMNSA-N 487.586 0.661 0 40 JCAB biogenic,in-vitro CCOC(=O)CNC(=O)[C@@H](c1ccc(F)cc1)N(CCOC)C(=O)c1snc(C(N)=O)c1N 6546634 NGWXBFHPEUWTQJ-MRXNPFEDSA-N 481.506 0.473 0 40 JCAB Nc1nc(O)c2c(n1)NC[C@H]1CCN(c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)C=[N+]21 8628706 WDPWHXLVSJUHPW-ZIAGYGMSSA-O 470.466 0.189 0 40 JCAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccccc2SCC(N)=O)C1=O 9531188 WMBPTPYSADERCS-NRFANRHFSA-N 480.510 0.645 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 16033491 ZNGSWWBLRUGTDZ-AZUAARDMSA-N 497.639 0.690 0 40 JCAB COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccc(C)cc2)CC1 20465548 UAYIVARKRQLBPA-NAVOZUGXSA-N 491.610 0.593 0 40 JCAB biogenic,in-vitro Cn1c(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc(=O)n(C)c1=O 24527983 GXVCVMQIZVWUFT-UHFFFAOYSA-N 457.350 0.353 0 40 JCAB CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14 95607558 JVBLTQQBEQQLEV-WIXPRNEISA-N 467.603 0.271 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 242548031 KZLXZECIENXQCK-HZVKZAKPSA-N 467.427 0.205 0 40 JCAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 257254669 KEENWFJTDFYRDX-NRFANRHFSA-N 450.543 0.748 0 40 JCAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2C[C@@H](O)[C@H](n3cnc4c(=O)n(C)c(=O)n(C)c43)C2)CC1 257258701 KVDGOWDSDJZXQJ-RTBURBONSA-N 498.559 0.272 0 40 JCAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(S(=O)(=O)c1cn(C)cn1)C2 1549166290 CMDBMNHWUMXPRQ-HXUWFJFHSA-N 487.582 0.670 0 40 JCAB CCN(C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCS(=O)(=O)C1 11401859 PKQCVCXHDYTCEX-QGZVFWFLSA-N 488.584 0.208 0 40 JCAB CNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 12920211 JUCZODDZPRCSQW-UHFFFAOYSA-N 493.513 0.964 0 40 JCAB CC1(C)c2sc(=O)[nH]c2S[C@H]2C(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C(=O)[C@H]21 16779113 HFDMZRMRHGLQDH-NWDGAFQWSA-N 482.565 0.459 0 40 JCAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 26308548 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CC(=O)Nc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]4C2=O)cc1 101432829 MJJUIBIAKDGWHS-CTVDGRRTSA-N 454.527 0.770 0 40 JCAB CC(=O)O[C@@H]1[C@H]2OC(=O)[C@H](OC(C)=O)[C@@H]2O[C@@H]1n1cnc2c1N=CN[C@@H]2NC1CCCCC1 105729544 ZMWARSXKKVQIGL-DCDDNHAVSA-N 461.475 0.753 0 40 JCAB COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1OC 253613640 SXHOGLPTLQBGDO-TXKOUXLESA-N 464.467 0.307 0 40 JCAB biogenic,in-vitro Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4)NC3=O)O2)cn1 514287435 BVRRQMCCPFBHOO-JBISBCIJSA-N 469.542 0.355 0 40 JCAB CC(=O)N1CCN(C(=O)c2ccnnc2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 1615162354 WKFOVVIDVMMGIX-FKBYEOEOSA-N 464.563 0.507 0 40 JCAB COCCNC(=O)CS(=O)(=O)c1cn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc12 9519911 DDEFDNQNCQFWLV-HZPDHXFCSA-N 451.545 0.813 0 40 JCAB CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OCCOC)=C(C)OC(N)=C2C(=O)OC)c2ccccc21 9695494 IFGHFTMGDSRMDT-HSZRJFAPSA-N 474.466 0.671 0 40 JCAB COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1 12080680 YJDCOLBZJVQGRQ-GOSISDBHSA-N 469.466 0.753 0 40 JCAB O=C(OCC(=O)N1CCN(c2ncccn2)CC1)[C@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 39984192 DLTWWXBBLQVDQE-SHOROLIYSA-N 497.596 0.847 0 40 JCAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 102330829 IAVIOSIECRAVBW-KCESLBEFSA-N 453.451 0.882 0 40 JCAB CCS(=O)(=O)N1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 224490336 QVDVGCQXTXJDBW-UHFFFAOYSA-N 489.616 0.264 0 40 JCAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(Cl)cc2)C1 4077495 FRNPVIGDSXNYNU-AWEZNQCLSA-N 454.936 0.785 0 40 JCAB NC(=O)c1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1 9317103 UMLGJOBJPIYKBV-UHFFFAOYSA-N 478.552 0.825 0 40 JCAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 12850279 QBFBGGSLRUPALU-INIZCTEOSA-N 463.512 0.949 0 40 JCAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1C[C@H]1CCCO1)OCCO3 57640511 HSYFUGGXHYGVCP-QGZVFWFLSA-N 456.503 0.849 0 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0 40 JCAB COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](CO)O[C@H](n2ccc(O)nc2=O)[C@H]1OC(C)=O 253500988 ULPUBSPPYRXUOZ-NBMRYCAZSA-N 450.400 0.019 0 40 JCAB biogenic,in-vitro CC(C)CC(=O)N1CCN(C(=O)c2ccc(CN)cc2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643551740 JWFCVLDGIYTYFK-QZNHQXDQSA-N 465.591 0.355 0 40 JCAB Cc1nn(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c(C)c1Cl 2730959 IYFFUEZOLNOEIE-IUODEOHRSA-N 498.978 0.208 0 40 JCAB NC(=O)c1nn(CC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)c2ccccc12 12676725 LIKGQKOAHHXXDS-UHFFFAOYSA-N 487.513 0.558 0 40 JCAB CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)NC(=O)NC1 19536376 VVHKKSNHJPCHSN-UHFFFAOYSA-N 460.915 0.915 0 40 JCAB NS(=O)(=O)c1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)cc1 19796924 UKFLOAFVUYTPFJ-ROUUACIJSA-N 458.583 0.106 0 40 JCAB C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CN[C@@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@@H]12 43769661 JUZNIMUFDBIJCM-WRJRQJQLSA-N 475.523 0.941 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2C[C@H](O)COc1cccc2ccccc12 2361641 TYNKHKLEJMWZRF-ZDUSSCGKSA-N 455.496 0.594 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccs2)cc1 3016096 YATKJRGKQIPGNE-QGZVFWFLSA-N 453.542 0.926 0 40 JCAB Cc1nn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9690167 WJRYAVIDJMETGH-INIZCTEOSA-N 452.558 0.555 0 40 JCAB COc1ccc(CCNC(=O)Cn2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1OC 21586124 YZAWVMZKQPLQRG-UHFFFAOYSA-N 466.560 0.897 0 40 JCAB COCCNC(=O)[C@H]1CC[C@@H](C)N(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)C1 48299228 LIRSOOUQVPETKO-HIFRSBDPSA-N 456.517 0.812 0 40 JCAB COC(=O)Cn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C 57395764 DZXONPWFPBCXMC-UHFFFAOYSA-N 460.922 0.880 0 40 JCAB CN(C)S(=O)(=O)c1ccc(OCCn2c(=O)c(N3CCCCC3)c(N)n(C)c2=O)cc1 58381208 MTYWWGVZTPAXRL-UHFFFAOYSA-N 451.549 0.449 0 40 JCAB O=C(COc1cccc(NC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1)N1CCCC1 642496309 ZNKSXJKLKFDSGG-UHFFFAOYSA-N 473.530 0.223 0 40 JCAB CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCO 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CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 6073925 CDLMQSSFJCERSO-HGJUEJDCSA-N 452.412 0.961 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N3C[C@@H](O)C[C@H]3C(=O)O)CC2)C(C)C)cc1 8918105 NWSXUDXRYFZJEP-IHPCNDPISA-N 495.598 0.583 0 40 JCAB biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O 8987860 AESXZJAKOAYADR-FQEVSTJZSA-N 499.593 0.890 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@]3(C)CCS(=O)(=O)C3)CC2=O)cc1 9591298 NSOGRHRWMLBUBQ-FOIQADDNSA-N 471.601 0.763 0 40 JCAB CC(=O)N[C@H]1[C@H](Oc2nc3ccccc3o2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12342094 GTAOARWQIVTGDK-UTBUEMAESA-N 464.427 0.863 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)cc1 13016051 VSYBWPMZHRRGCQ-UHFFFAOYSA-N 458.496 0.232 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(=O)[nH]c1=O 15323147 IDKKUIAWEJVMPM-UHFFFAOYSA-N 457.487 0.866 0 40 JCAB O=S(=O)(c1ccc(OC[C@H](O)CN2CCN(c3ccccn3)CC2)cc1)N1CCOCC1 25329432 QWKPHIFIDNTLHV-LJQANCHMSA-N 462.572 0.664 0 40 JCAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1cccc(CN2CCS(=O)(=O)CC2)c1 58229540 NDRFLLHWHZGFIW-RTWAWAEBSA-N 451.589 0.384 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(=O)c2ccc(O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 242463532 DEDOMBLROGVYAH-IYWGDAJJSA-N 467.427 0.205 0 40 JCAB COCCCNC(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1 643566088 VFMDBEBAVDDIHP-FXAWDEMLSA-N 462.547 0.319 0 40 JCAB COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(Cl)cc2[nH]c1=O 1631846 QFZLDHOFHVROFY-CQSZACIVSA-N 470.825 0.709 0 40 JCAB O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5885310 WJAWRIRCIFKHEV-WAXPSYRMSA-N 478.299 0.169 0 40 JCAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1 8880241 BPRYXETTXQEZRX-UHFFFAOYSA-N 457.530 0.686 0 40 JCAB Cc1ccc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCCC1 11336413 TVBZWAUVCTZCPJ-QGZVFWFLSA-N 472.585 0.972 0 40 JCAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)c1 30961243 GROMECZZGWNMMW-UHFFFAOYSA-N 469.523 0.917 0 40 JCAB COc1cc(NC(=O)[C@H]2C[C@@H](c3cnn(C)c3C)NS(=O)(=O)N2C)cc(OC)c1OC 57730487 HRRNWVLYXAZWCQ-LSDHHAIUSA-N 453.521 0.973 0 40 JCAB COc1cc(NC(=O)[C@H]2C[C@H](c3cn(C)nc3C)NS(=O)(=O)N2C)cc(OC)c1OC 57730562 DVOQMOLYYOAPQG-HUUCEWRRSA-N 453.521 0.973 0 40 JCAB C[C@@H](C(=O)NCCN1C(=O)CSC1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 8922826 QYUFSGBCQBKBBY-AWEZNQCLSA-N 472.564 0.722 0 40 JCAB CCOC(=O)CN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(CC(=O)OCC)c(=O)n1C 9707540 MOXYUXYSMXPYNE-UHFFFAOYSA-N 468.470 0.247 0 40 JCAB C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(N(C)C)cc1 12597968 NWRSWTIUURMCDD-BBRMVZONSA-N 450.517 0.788 0 40 JCAB O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12927452 HOTYBVVDQFNLNS-IBGZPJMESA-N 484.538 0.761 0 40 JCAB COc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1 12995187 LTZKFGDHSCQFJT-DZGCQCFKSA-N 474.557 0.328 0 40 JCAB COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)CCl 35051146 QMNQUIKZKYBZII-YDHLFZDLSA-N 455.895 0.662 0 40 JCAB C[C@H]1CN(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)C[C@@H](C)O1 95349885 BUURWEONOHHXCZ-BGYRXZFFSA-N 495.646 0.823 0 40 JCAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)N[C@H]1CCS(=O)(=O)C1 101482228 UONDVTWVTBCMGU-BBWFWOEESA-N 471.601 0.191 0 40 JCAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCCN1CCOCC1 101485448 YTFSXQJSRVJEIE-SLFFLAALSA-N 480.631 0.724 0 40 JCAB COCC(=O)N1CCN(C2CCN(C(C)=O)CC2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 585283076 PNFNIJVOHCITKP-QFIPXVFZSA-N 455.502 0.876 0 40 JCAB Cc1ccc(S(=O)(=O)NC2(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCC2)cc1 9066224 LUTYRUXLSJQNFA-INIZCTEOSA-N 453.565 0.809 0 40 JCAB biogenic CC(=O)N1CCN(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1 11052792 GIPLPPYRMHZLTR-UHFFFAOYSA-N 483.451 0.593 0 40 JCAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1 12699168 BXFRGERDEKYIIM-UHFFFAOYSA-N 465.506 0.826 0 40 JCAB Cc1cc(C)nc(SCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1 13057821 YJIZMLKNRFOCPN-UHFFFAOYSA-N 484.538 0.872 0 40 JCAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13100424 NOTQPYIGAXUOKV-LJQANCHMSA-N 497.577 0.907 0 40 JCAB Cc1cc(=O)oc2cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)ccc12 13522978 MAGINVQXSROGJA-IHRRRGAJSA-N 488.497 0.419 0 40 JCAB CC[C@@H](C)[C@H](NC(=O)NCCN1CCN(C(=O)N[C@H](C(=O)OC)[C@H](C)CC)CC1)C(=O)OC 13572345 DQTDGVAYUQMPIZ-BDXSIMOUSA-N 471.599 0.788 0 40 JCAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14135584 RIVXGERMMQWJBU-SJLPKXTDSA-N 476.020 0.824 0 40 JCAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1 22933525 LIVCNESBUMNEAA-OAQYLSRUSA-N 493.564 0.889 0 40 JCAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 97412091 KLPPRZXSENXGSJ-RTBURBONSA-N 491.566 0.628 0 40 JCAB O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N[C@H]1CCS(=O)(=O)C1 103253429 KCRRHQSRFTXEDH-DZGCQCFKSA-N 464.949 0.340 0 40 JCAB C[C@]1(O)COC2(CCN(C(=O)CN3Cc4ccccc4C3=O)CC2)C[C@@H]1NS(C)(=O)=O 257204483 AUVADZNGHNNMEK-PXNSSMCTSA-N 451.545 0.093 0 40 JCAB COc1ccc(OC)c(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1 575420209 AOXLTSIAGBNXBM-CHWSQXEVSA-N 453.560 0.069 0 40 JCAB Nn1c(COc2ccc(F)cc2)nnc1SCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 21732305 PBLQYPIMXRMCDM-AWEZNQCLSA-N 455.537 0.980 0 40 JCAB COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc(OC)c1OC 38828180 RPOVJLHOTYDMKP-LBPRGKRZSA-N 459.459 0.697 0 40 JCAB C[C@H](C(=O)N1CCCCC1)N1CCN(C(=O)c2sccc2S(=O)(=O)N2CCOCC2)CC1 72272102 LHBMHTISIXQOQZ-QGZVFWFLSA-N 484.644 0.928 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1 224645392 CPPADTUHYRHIEP-UHFFFAOYSA-N 477.546 0.327 0 40 JCAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(/C=c3\sc4ncnn4c3=O)cc2)cc1 256055406 FUNMQLXCEVDVRM-SXGWCWSVSA-N 457.493 0.364 0 40 JCAB Cn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)CCc3nc4ccccc4[nH]3)C[C@@]2(C)O)n(C)c1=O 257324246 WNUNYUXYQHCYKU-WAIKUNEKSA-N 465.514 0.467 0 40 JCAB CCCn1c(N)c(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(=O)n(C)c1=O 11159149 KMGBLISUYYFZJK-UHFFFAOYSA-N 459.455 0.699 0 40 JCAB COCCCN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12759606 CYGIYDHUXDYJDD-RBZFPXEDSA-N 453.565 0.598 0 40 JCAB COCCN(C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)[C@@H]1CCS(=O)(=O)C1 12985701 VVWMVVIJFIRDFE-GOSISDBHSA-N 481.571 0.728 0 40 JCAB O=C(NCCO)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851441 HSEINGALWBMEKA-LJQANCHMSA-N 458.490 0.642 0 40 JCAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1 222743816 CQBOGJKJLAARNM-LJQANCHMSA-N 464.496 0.957 0 40 JCAB COc1ccc(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O 575424566 BILDNWJULADNQZ-ZIAGYGMSSA-N 480.586 0.019 0 40 JCAB CCOc1cc(CN[C@@H]2C[C@@H](O)CN(C(C)=O)C[C@H]2O)ccc1OCCN1CCOCC1 585274278 UVSULCNMPGSBOX-NJDAHSKKSA-N 451.564 0.229 0 40 JCAB COc1cc([C@H](CC(=O)NC2CCN(CC(N)=O)CC2)c2oc(C)cc(=O)c2O)ccc1O 604406383 UKRDUCHHMSKOPM-INIZCTEOSA-N 459.499 0.956 0 40 JCAB biogenic COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1 8684959 PYXAYPHSSXQHPY-UHFFFAOYSA-N 497.430 0.276 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nnnn1-c1ccccc1 9392036 CSRJKQRTVQYLJJ-UHFFFAOYSA-N 455.504 0.028 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1 13163930 PBHQPQAJHIMAMN-IBGZPJMESA-N 496.611 0.818 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2C[C@@H](O)COc1ccc(Cl)cc1 23211650 JUHHMWZTCJDBGN-OAHLLOKOSA-N 495.989 0.941 0 40 JCAB NS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 34857961 ZELHTIVLGPSGQV-UHFFFAOYSA-N 472.976 0.932 0 40 JCAB O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1 35747032 VQMRHSMETQFSSC-GOSISDBHSA-N 453.499 0.393 0 40 JCAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(=O)N1CCOCC1 58201340 IVHSWHSJYXVKSQ-GFCCVEGCSA-N 455.441 0.723 0 40 JCAB CCN(CC(=O)NC(C)C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 58344816 YPXYUFMJPFKULL-UHFFFAOYSA-N 468.576 0.137 0 40 JCAB CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2cccc(OCC(=O)O)c2)[C@@H](O)[C@@H]1O 257211706 BZZXDDVUQKCABL-DTTOXWODSA-N 456.459 0.187 0 40 JCAB Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)CC[C@]2(C)O)n(C)c1=O 257263038 LOCQXINRPSAFEN-HJPURHCSSA-N 465.514 0.467 0 40 JCAB COCCC(=O)N[C@@H]1C[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)O[C@@H]2CCC[C@@H]12 257294684 QVGSYHZALQBGIN-YOZDOUNVSA-N 481.542 0.017 0 40 JCAB O=C(CN1CCC[C@@H](c2nnc3n2CCC3)C1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 503564551 BFNPCHRJGJZVHS-WIYYLYMNSA-N 480.569 0.915 0 40 JCAB C[C@]1(c2ccc(CNS(=O)(=O)c3ccc(C(=O)N4CCOCC4)cc3)cc2)NC(=O)NC1=O 522354303 LSDCDSZMHZLPBX-JOCHJYFZSA-N 472.523 0.692 0 40 JCAB COC(=O)c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 2637158 JYJPJFFPNCMFPU-UHFFFAOYSA-N 482.536 0.940 0 40 JCAB Nc1nc(O)c2c(n1)NC[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O 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COc1c2c(c(S(=O)(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)c3c1OCO3)CCN(C)C2 524730618 PLYFZUDTJVQTLC-INIZCTEOSA-N 467.544 0.424 0 40 JCAB biogenic CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC(OC)CC2)NC(=O)c2ccccc2OCCNC1=O 643564461 OYLRZYRTBVPXNX-BPXKWBHBSA-N 488.585 0.852 0 40 JCAB Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)NCc3ccco3)cc1)c(=O)n2C 9337993 RGWLXHXGVYUKQP-UHFFFAOYSA-N 472.483 0.144 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCN3C(=O)c4ccccc4C3=O)c2)CC1 13135795 YEIWKQCOPWHBJC-UHFFFAOYSA-N 471.491 0.950 0 40 JCAB CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN 15721902 HMDAMIKXQMWHJM-PMACEKPBSA-N 454.527 0.079 0 40 JCAB NC(=O)CN1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 17192373 OUYWGRZVICCSJX-GOSISDBHSA-N 464.526 0.561 0 40 JCAB Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1Cl 19820883 JOWMXSUWQZMGBU-LJQANCHMSA-N 485.976 0.916 0 40 JCAB O=C1C(=O)N(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21 22569090 DCEWSFHYIDLSPF-NRFANRHFSA-N 461.522 0.713 0 40 JCAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)C1=O 23251887 STPMVMIYRYVOQN-AREMUKBSSA-N 498.628 0.981 0 40 JCAB CC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 257345216 FCJTUYFPCAKATI-ZJOUEHCJSA-N 488.651 0.795 0 40 JCAB COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(C)=O 4147969 QUEJVCOCHMQNBC-WOJBJXKFSA-N 474.539 0.204 0 40 JCAB biogenic,in-vitro CCCn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(=O)n(C)c1=O 9788416 MCMAKAQPYQXIII-UHFFFAOYSA-N 459.427 0.575 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 15975049 ZLLQULUHWSZZSZ-WBVHZDCISA-N 471.601 0.204 0 40 JCAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1=O 37187921 WPQGZKDVGBMJLR-JOCHJYFZSA-N 487.948 0.760 0 40 JCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 102128960 GCGZSOIIHYPIEW-KDURUIRLSA-N 489.550 0.404 0 40 JCAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCN2CCCCCC2)NC(=O)c2ccccc2OCCN(C)C1=O 643564382 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Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cccc(Br)c2)n(C)c1=O 9632954 KIJCHTGCIBZDQK-UHFFFAOYSA-N 450.249 0.378 0 40 JCAB COC(=O)c1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O 10001163 UFGDRADYRWUNPD-WXOXAHCZSA-N 481.454 0.508 0 40 JCAB NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 12587342 GTKAJPBAHWTXRR-INIZCTEOSA-N 459.430 0.778 0 40 JCAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O 12882939 ALVGXQZDMVKDIV-UZUQRXQVSA-N 468.466 0.557 0 40 JCAB COc1ccc(OC[C@H](O)Cn2c(NCCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 23115131 XRJUIYUQYGQUBN-MRXNPFEDSA-N 488.545 0.006 0 40 JCAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 24601961 RVLFQUZVJBHSLB-SJLPKXTDSA-N 459.565 0.310 0 40 JCAB CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 29747798 JVBLTQQBEQQLEV-DIZROUMASA-N 467.603 0.271 0 40 JCAB biogenic,in-vitro OCCOCCOCCOCCOCCOCCOCCOCCO[C@@H]1CCCCO1 575419610 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CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc(C(=O)O)cc1 12658990 JEXPIHWYYKKCSI-RCCFBDPRSA-N 453.400 0.682 0 40 JCAB biogenic O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NCC(F)(F)F 12930357 PSWXBRDCSKBZPM-UHFFFAOYSA-N 466.438 0.152 0 40 JCAB COCCN(C(=O)CN1CCN(c2ccccn2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13146107 XQKJCQOPXAGSBV-UHFFFAOYSA-N 493.568 0.364 0 40 JCAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 13691768 GPUJPXFDAIDBHS-CQSZACIVSA-N 497.551 0.747 0 40 JCAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 15138309 SRVUGDMFRZWDQV-OAHLLOKOSA-N 476.536 0.501 0 40 JCAB CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)OCC3 22059262 XJZNMEMKZBFUIZ-GRMCPQHLSA-N 463.483 0.734 0 40 JCAB O=C(NCCCn1ccnc1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1 408615083 LQXPANPGBCFEON-GOSISDBHSA-N 455.515 0.680 0 40 JCAB 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NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1 32808931 BUODQSVEADHWEX-UHFFFAOYSA-N 476.540 0.061 0 40 JCAB CC(C)=CC(=O)O[C@H]1[C@H]2C(C)=C[C@H](O)[C@H](O)[C@]2(C)[C@@H]2[C@]34CO[C@@]2(O)[C@H](O)[C@H](C)[C@H]3CC(=O)O[C@@H]14 43077034 GHYBVLUUZDLXRW-QDEIWMGQSA-N 478.538 0.446 0 40 JCAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CCCN(C(=O)c2ccccn2)CC1 69946394 SRBVPOOFXOWOCX-MRXNPFEDSA-N 457.556 0.855 0 40 JCAB COCc1nc2ccccc2n1CC(=O)N1C[C@H](n2cc(C)c(O)nc2=O)[C@@](C)(O)C[C@@H](O)C1 257289846 QAKPVDQKRARQED-TWWFPWMWSA-N 471.514 0.339 0 40 JCAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccn(C)n4)[C@@H]3SC2)s1 2735508 KWPDSJUVTPCPTN-HZMBPMFUSA-N 452.543 0.725 0 40 JCAB CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1cccc(C)c1 9308601 UUXHEVNUGOPKLU-KRWDZBQOSA-N 458.563 0.936 0 40 JCAB CC(=O)[C@@H](CCCCC[C@H](C(C)=O)C1=Nc2nnc(N)n2C1=O)C1=Nc2nnc(N)n2C1=O 25573333 VKKGIKHWTYZLBN-GHMZBOCLSA-N 454.451 0.548 0 40 JCAB COCCNC(=O)[C@H]1CC[C@H](C)N(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)C1 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COc1cc([C@H]2[C@@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O 1529054253 CYGIJEJDYJOUAN-UXDOJSNQSA-N 482.441 0.991 0 40 JCAB CCOC(=O)C1=c2s/c(=C/c3ccc(O)cc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc(O)cc1 4461434 XAJVVINKSLDORG-XCMFGDQWSA-N 494.525 0.961 0 40 JCAB CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 6194867 LVLNRRAWWZOXQZ-UHFFFAOYSA-N 479.946 0.907 0 40 JCAB Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cnn(CC(=O)N4CCOCC4)c3)=C2)cc1 9290173 JFSOKFXTQVTVIQ-UHFFFAOYSA-N 472.527 0.552 0 40 JCAB Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)c(C)c1 9600381 RXYSRBXTBJGWFS-IBGZPJMESA-N 480.587 0.204 0 40 JCAB CN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9988645 LGUOWKRWOAMKPU-UHFFFAOYSA-N 475.461 0.828 0 40 JCAB O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13163710 JQWWIYZKIUEGDA-UHFFFAOYSA-N 468.539 0.451 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2CCSc1nc2ccccc2s1 20503292 NVNYMUOORYFAIX-UHFFFAOYSA-N 487.611 0.940 0 40 JCAB aggregator Cn1cnc2c1c(=O)n(CCCSc1nnc(CN3CCCC3=O)n1-c1ccccn1)c(=O)n2C 23265177 UDSQMKFDOHLIOG-UHFFFAOYSA-N 495.569 0.714 0 40 JCAB CCc1nc2ccccc2n1CCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1 257223455 DXLGNAAHIRKRSX-IRXDYDNUSA-N 465.514 0.180 0 40 JCAB CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12080322 YWHNVIHLNZLULL-WXRGLTTHSA-N 467.427 0.420 0 40 JCAB CC(C)(CNC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCOCC1 32819422 PYVQCYNPUWTXJD-UHFFFAOYSA-N 480.587 0.996 0 40 JCAB CCCc1nc2ccccc2n1CC(=O)N1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1 257303932 SJILMLCOGYXZMH-IRXDYDNUSA-N 465.514 0.180 0 40 JCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 9600538 CZJUAMNMZCJUSX-GOSISDBHSA-N 481.914 0.848 0 40 JCAB COc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCOCC1 13131156 RHGVGVXZBCYXFM-UHFFFAOYSA-N 481.483 0.492 0 40 JCAB O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)CN21)Nc1ccccc1 15708110 NYKMDZOOZICGHE-ZCNNSNEGSA-N 474.631 0.143 0 40 JCAB biogenic,in-vitro Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 15968256 RFEYWZJTNQNLBB-YVMWEGPTSA-N 476.489 0.828 0 40 JCAB biogenic Cc1noc(C)c1S(=O)(=O)NCC(=O)N1CCC[C@]2(CC1)Cc1c(O)nc(O)nc1O2 257238140 HJUAXOXJQUCKNF-SFHVURJKSA-N 453.477 0.157 0 40 JCAB C/C(=C\CO)CC[C@@H]1[C@](C)(O)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@](C)(CO)C[C@@H](O)C[C@@]12C 1549184135 CMXGPNPYRXWKRP-YIJDCYBTSA-N 488.618 0.076 0 40 JCAB CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 8740074 GWCQPUMHZWNQBC-JGSPDANKSA-N 486.477 0.919 0 40 JCAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12850629 FVJQNPPCJRHJHM-GDBMZVCRSA-N 490.575 0.804 0 40 JCAB CCOC(=O)N[C@@H](C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 16682962 OLIHUQOFLPBLOM-WACDJFQQSA-N 463.436 0.178 0 40 JCAB 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0 40 JCAB COC(=O)C1(C(=O)OC)NO[C@@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]21 100912037 KDSOZGSYEXEGSH-IUCAKERBSA-N 466.756 0.078 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCCN)cc3)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21 257221235 DOBOTTXMZIUVPU-SBUREZEXSA-N 496.572 0.716 0 40 JCAB CCOC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 2060989930 ZPLSXLOSDYMYJW-UNRHHUQTSA-N 474.418 0.621 0 40 JCAB O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCCc2ccccc21 9465214 UCYPQXFYZCCVHH-UHFFFAOYSA-N 457.512 0.860 0 40 JCAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c2)C[C@@H](C)O1 20893763 DMJCNHVPTYUVCX-INMHGKMJSA-N 488.584 0.287 0 40 JCAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1 31808845 OAOMRNFCEDBALZ-OAHLLOKOSA-N 450.517 0.140 0 40 JCAB COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(OC)cc3c2=O)cc1 48056996 YLYJXNTZVUEFJZ-VFMKGFAKSA-N 460.435 0.656 0 40 JCAB in-man 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1570003463 CKUIQCNDOKEHGP-LEZOSCPMSA-N 450.484 0.862 0 40 JCAB CCCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 8720076 PDRKALHKWJXTCF-QGZVFWFLSA-N 473.555 0.511 0 40 JCAB Cn1cccc1C(=O)NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9510216 JDBLDSYMEFJMFI-UHFFFAOYSA-N 463.512 0.478 0 40 JCAB CN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)[C@H]1CCS(=O)(=O)C1 12686855 QYNMNWIAKOJVKB-INIZCTEOSA-N 472.585 0.894 0 40 JCAB CNC(=O)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)NC(=O)NC)cc2)cc1 14359132 YRTDQFIHPXOHHL-UHFFFAOYSA-N 478.483 0.188 0 40 JCAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 102924711 IFRKXKOSNVPANQ-HDICACEKSA-N 489.550 0.632 0 40 JCAB COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O 575424495 AOYBKMVVXZTQKO-QZTJIDSGSA-N 470.525 0.712 0 40 JCAB CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2C[C@H](C)O[C@H](C)C2)CC(=O)N(C)CC1=O 643570415 DWKHHFWUTUEHAH-SCTDSRPQSA-N 474.558 0.510 0 40 JCAB Cc1ccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1 3840133 LJSUJFKSYLXCDE-PLACYPQZSA-N 468.510 0.455 0 40 JCAB biogenic,in-vitro Nc1c(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(=O)[nH]c(=O)n1C1CC1 9908626 VMWVFNDDCSCPTP-UHFFFAOYSA-N 465.557 0.998 0 40 JCAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)CC1 19311258 PIWNJXBJZXMDGQ-UHFFFAOYSA-N 458.606 0.623 0 40 JCAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc4c(c2)OCO4)CC(=O)N3)CC1 22610449 HOGOLDPIZPRRCD-LBPRGKRZSA-N 454.443 0.265 0 40 JCAB NCCCC[C@H](NC(=O)NCCCCCCNC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O 79018016 XINOBSKSTMDBRY-HOTGVXAUSA-N 460.576 0.310 0 40 JCAB O=C1NC(=O)[C@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)N1 8882416 LYZDGZQOXSZVLJ-ZDUSSCGKSA-N 464.422 0.406 0 40 JCAB O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9409558 MAAGPYDBWLPQBB-UHFFFAOYSA-N 472.479 0.134 0 40 JCAB O=C(CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)N1CCCCCC1 23717467 BUHSUWMFQYJDDQ-UHFFFAOYSA-N 451.593 0.627 0 40 JCAB O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)N[C@H]1CCS(=O)(=O)C1 23873065 JTWCMXRSVLQOIN-KRWDZBQOSA-N 483.591 0.812 0 40 JCAB N[C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)[C@H](O)NCC(=O)O)C(=O)O 245267507 MANOUDCFIWPZHP-WWGRRREGSA-N 478.365 0.352 0 40 JCAB CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CCC(=O)N2CCC[C@@H]2C1=O 643569837 SVNNOOFWIYFLKD-RBUKOAKNSA-N 456.543 0.933 0 40 JCAB Cc1nc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](C)C(N)=O)cs1 4221683 LZUZLFDVQZOKGU-OSMZGAPFSA-N 485.613 0.455 0 40 JCAB biogenic,in-vitro COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 10460965 NSCCNXWBSCQTSQ-UHFFFAOYSA-N 450.517 0.953 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12920758 MSKQKWLCTOZDKE-UHFFFAOYSA-N 492.623 0.526 0 40 JCAB CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 40149528 KENJRQSLJSBZEF-RBUKOAKNSA-N 457.618 0.731 0 40 JCAB COc1ccccc1NC(=O)CNC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 245231540 FJVUTZGVNQWPDB-WXRGLTTHSA-N 493.513 0.263 0 40 JCAB CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OC 6821424 BKAVCXUIEPGPSX-QMTMVMCOSA-N 464.519 0.238 0 40 JCAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)[C@@H]1CCS(=O)(=O)C1 9814039 SPBYHHXHAHBCSL-LJQANCHMSA-N 465.597 0.792 0 40 JCAB CC[C@@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12889308 MGCRWSZQUUJJKQ-PVUWLOKVSA-N 464.544 0.543 0 40 JCAB biogenic CN1CCN(S(=O)(=O)c2ccc(-c3noc([C@@H]4CCCN(S(C)(=O)=O)C4)n3)cc2)CC1 36351137 BPUBRJDVLUMGTQ-MRXNPFEDSA-N 469.589 0.812 0 40 JCAB COc1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)cc1S(=O)(=O)NC1CCCC1 40088556 FLNKLHGMGILVGF-UHFFFAOYSA-N 459.590 0.376 0 40 JCAB CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C 4103358 LPTGOTDBDBPVFJ-UHFFFAOYSA-N 461.544 0.922 0 40 JCAB Nc1nc(SCC(=O)c2ccc(Cl)cc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 4705726 QDBRUZPWLQYBHM-SYEQVDHESA-N 451.892 0.648 0 40 JCAB O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F 9600450 SGMXYDSHKZBPTE-SFHVURJKSA-N 453.467 0.787 0 40 JCAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 12791412 PMNNZDBNYZFMEL-HOCLYGCPSA-N 458.558 0.322 0 40 JCAB O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1)Nc1ccc(Cl)cc1 20676602 KBGWIDJBKUFNRM-SFHVURJKSA-N 471.949 0.608 0 40 JCAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCn1c(=O)c(=O)[nH]c3ccccc31)C=C2 96231347 WDZRQSKTSAIOFK-UHFFFAOYSA-N 464.478 0.879 0 40 JCAB CC1(C)c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CC(=O)N3CCOCC3)C(=O)[C@@H]21 101273470 PTIJSTGAMGWAQF-VOABVTHBSA-N 463.581 0.914 0 40 JCAB Nc1ncnc2c1ccn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1 138163261 AZJLCKAEZFNJDI-CIUDSAMLSA-N 490.195 0.005 0 40 JCAB O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(NNc2ccccc2)c1NNc1ccccc1 4897404 GGTHPPLAVIJDAZ-CNVJLJKISA-N 456.459 0.026 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@]3(C)CCS(=O)(=O)C3)CC2=O)cc1 9591302 NSOGRHRWMLBUBQ-MGPUTAFESA-N 471.601 0.763 0 40 JCAB CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)[nH]c1=O 9958502 NXKWZSKFMGNAFE-UHFFFAOYSA-N 458.519 0.119 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 12808505 NWLQRIQEPMTDSM-NVXWUHKLSA-N 472.585 0.631 0 40 JCAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 12867993 GMFLGNRCCFYOKL-ZWQKTKMDSA-N 496.641 0.969 0 40 JCAB biogenic C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12915689 FVIJHXNJZKYSRJ-HOTGVXAUSA-N 466.589 0.866 0 40 JCAB O=C(C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)N1CCOCC1 14188126 HCYKFCGUBLZCSO-UHFFFAOYSA-N 451.423 0.277 0 40 JCAB CCN1CCN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1 19078852 MHFXHFACBNLHNV-OAHLLOKOSA-N 452.606 0.550 0 40 JCAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 22887553 OOAQVJLXSLXRHU-CYBMUJFWSA-N 486.597 0.869 0 40 JCAB Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)ccc21 32643049 AZDSBMYHTYLDAO-UHFFFAOYSA-N 479.584 0.759 0 40 JCAB CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)Cc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 101158156 AKVNMGYKMZDLSO-SSXICUSMSA-N 465.455 0.428 0 40 JCAB CS(=O)(=O)NCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257200398 ADCWVEWWHGMVJM-SCPDWHHUSA-N 477.558 0.799 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4353256 WFUOWCBLXHATHL-ALGQRKQJSA-N 481.454 0.996 0 40 JCAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 104190525 HMURYYHOMPWKFN-RYQLBKOJSA-N 489.550 0.630 0 40 JCAB COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 247821264 IAVIOSIECRAVBW-LVBDUCALSA-N 453.451 0.882 0 40 JCAB O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(NNc2ccccc2)c1NNc1ccccc1 4897405 GGTHPPLAVIJDAZ-FORWCCJISA-N 456.459 0.026 0 40 JCAB COc1ccc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1 8824427 CPKTVPJCHPOBHH-OAHLLOKOSA-N 474.557 0.282 0 40 JCAB O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 9489709 FMKVTBXEZJQASE-MRXNPFEDSA-N 483.344 0.624 0 40 JCAB COc1cccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c1 12406240 HUSXGRGTGWRJQT-JRSUCEMESA-N 453.444 0.730 0 40 JCAB NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 16021536 ZRDFJZNCEIPQJJ-DRKJMRBYSA-N 480.452 0.741 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(Cl)c2)CC1 19818629 RUCLGAHTAVAPMS-KRWDZBQOSA-N 465.938 0.770 0 40 JCAB CC(=O)N[C@H]1[C@@H](OC(=O)c2ccc(O)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 62725278 DEDOMBLROGVYAH-HMPZBHLVSA-N 467.427 0.205 0 40 JCAB Cn1cnc2c1c(=O)n(CC(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)c(=O)n2C 9378413 ASYNAQSNHHUTDU-UHFFFAOYSA-N 468.470 0.040 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccncc2)cc1C 9519508 FINSSMMUCLKTSG-IBGZPJMESA-N 462.528 0.568 0 40 JCAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9663376 ZURGJMKHISWFOY-UHFFFAOYSA-N 483.524 0.150 0 40 JCAB CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 12996685 OOOOWMKAWJGLLS-LJQANCHMSA-N 493.630 0.788 0 40 JCAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(=O)n1C1CC1 13133138 YCRPKCHEAGFEMJ-UHFFFAOYSA-N 469.545 0.667 0 40 JCAB O=C(NCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 15894189 WGFFASBCXBZDDT-UEOMBKFZSA-N 450.539 0.941 0 40 JCAB biogenic CCn1c(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc2c(C)nn(C)c2c1=O 28556812 AYSFWQKYTAVSMT-UHFFFAOYSA-N 473.559 0.928 0 40 JCAB CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 112022673 FYNCELMSVIDJLX-GRTORARTSA-N 481.630 0.925 0 40 JCAB biogenic NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 16428263 OWJUTXQATRGXQE-UHFFFAOYSA-N 455.514 0.372 0 40 JCAB CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H]3[C@H](C[C@@H](C)[C@@H]12)OC(=O)[C@H]3CN1CCOCC1 20410380 MAEVJUOTUONBDB-JNUAGQPNSA-N 453.532 0.767 0 40 JCAB biogenic COc1ccc(CCNC(=O)[C@@H]2C[C@H](c3cnn(C)c3C)NS(=O)(=O)N2C)cc1OC 208531810 LNYGEPUYUCZWOA-SJORKVTESA-N 451.549 0.684 0 40 JCAB O=C(c1ccccc1S(=O)(=O)O)N1CCN(C(=O)c2ccccc2S(=O)(=O)O)CC1 3047977 DAADCUYLISIAFW-UHFFFAOYSA-N 454.482 0.778 0 40 JCAB O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 8684582 NWGFBOOTDAKJAG-MRXNPFEDSA-N 455.924 0.206 0 40 JCAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1 9186411 LIOIXFAKMKOOBK-HXUWFJFHSA-N 486.550 0.299 0 40 JCAB Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2CCSc2nc3ccccc3o2)n(C)c1=O 20533186 NKSBYJAYMSRSJX-UHFFFAOYSA-N 485.570 0.482 0 40 JCAB O=C1N[C@@H](Cc2ccccc2)C(=O)N1CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22928464 YECRVXATYSXFCA-SFHVURJKSA-N 452.540 0.994 0 40 JCAB CN1CCN(C(=O)CN2CCN([C@H](C(=O)O)c3cn(CC(=O)O)c4ccccc34)CC2)CC1 36358090 IUQGYEXEQPQQPW-QFIPXVFZSA-N 457.531 0.243 0 40 JCAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 36384838 MHZOSKFVRCVPIE-FQEVSTJZSA-N 481.640 0.660 0 40 JCAB COc1cc2c(cc1OC)N1C(=O)C[C@@H](OCC(=O)O)[C@H]3[C@@H]1[C@@H]2[C@]12CCN1C(=O)C(=O)[C@@H]3C2 217397504 RXLPSBUAFKMRNI-LTXIYILRSA-N 456.451 0.566 0 40 JCAB CS(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc(I)cc1 408627876 QSAWVBAHUKIGPI-UHFFFAOYSA-N 481.356 0.896 0 40 JCAB CC(C)CC(=O)N1CCN(C(=O)/C=C/c2ccnn2C)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643586489 HIYSWMDGBVOAEV-OYYIROCXSA-N 466.579 0.030 0 40 JCAB COC(=O)[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](OC(C)=O)[C@H]1OC(C)=O 4994352 AUGIJDLAHWNNLZ-JEJJNBGPSA-N 468.444 0.354 0 40 JCAB CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@@H]2C(=O)[C@H]3[C@H](C(=O)OCC)[C@H](C(=O)OCC)[C@@H]3C(=O)[C@H]12 5049703 LHCDFJWEJVZQMB-CJVQPZESSA-N 452.456 0.347 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1 9335973 FNELPTBBCZISLR-UHFFFAOYSA-N 477.587 0.977 0 40 JCAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 13038179 MZCWLBOCFOWKNG-SFHVURJKSA-N 487.582 0.710 0 40 JCAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16020491 FBQKBKMMUCIWNI-NZQNYPKQSA-N 452.442 0.630 0 40 JCAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 19131020 MEDWHOYHPQASLW-UHFFFAOYSA-N 463.537 0.505 0 40 JCAB O=C(CCn1nnc2ccccc2c1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 24246255 LWDNJHBXLFEXKZ-UHFFFAOYSA-N 451.512 0.595 0 40 JCAB COc1cc(NC(=O)[C@@H]2C[C@H](c3cnn(C)c3C)NS(=O)(=O)N2C)cc(OC)c1OC 57730506 HRRNWVLYXAZWCQ-CABCVRRESA-N 453.521 0.973 0 40 JCAB C[C@]1(O)C[C@]23CC[C@H]4[C@](C)(CO)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)C[C@]4(C)[C@H]2CC[C@@H]1C3 100145095 QCOICVPTIKZOPU-GJDLBJBUSA-N 484.630 0.938 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cc1C 3360902 PILLCDAHESGIQI-UHFFFAOYSA-N 492.554 0.110 0 40 JCAB COc1ccc(-c2nc(S[C@H](C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9382398 MSAVBVWSQZIBSZ-OAHLLOKOSA-N 457.512 0.841 0 40 JCAB CCOc1ccc(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCC1 9619434 YEXUAWSYMHFRGE-MRXNPFEDSA-N 459.590 0.927 0 40 JCAB O=C(c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1)N1CCN(c2ncccn2)CC1 12030431 VCGYNUQAULNLTI-KRWDZBQOSA-N 450.542 0.400 0 40 JCAB O=S(=O)(NCc1nnc2n1-c1ccccc1CC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 24750085 XTDSLWNENSEVAM-UHFFFAOYSA-N 489.579 0.865 0 40 JCAB O=C(O)C1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 32070168 LGSMUVKBOPKNJP-UHFFFAOYSA-N 455.508 0.762 0 40 JCAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn2[C@H]2CCS(=O)(=O)C2)cc1 79480591 YBZMPSSMCYPMIG-CABCVRRESA-N 453.542 0.835 0 40 JCAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)n1 6198433 QPIVJGONUACRNP-UHFFFAOYSA-N 466.545 0.747 0 40 JCAB COC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)cc1 9166581 PIFACHFDUZOVPG-MOFJNDHNSA-N 481.454 0.508 0 40 JCAB Cc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1Cl 9431508 FTBJSGFGEYXEHS-OTDPEBBPSA-N 498.978 0.460 0 40 JCAB O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1 9487325 KCRRHQSRFTXEDH-UKRRQHHQSA-N 464.949 0.340 0 40 JCAB COCCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCCOC)[C@H]1c1ccc2c(c1)OCO2 14943714 CWUBYUVPEPMVTM-WEMPKCCASA-N 452.456 0.834 0 40 JCAB COc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3N3[C@@H](c4ccc(OC)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]4N23)cc1 170620930 MAUSLCIJLGNLSL-YVZLVKDNSA-N 490.516 0.999 0 40 JCAB CN(CCN(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 614143105 GIRWLDBYWLOQMA-BGYRXZFFSA-N 492.580 0.791 0 40 JCAB CCC[C@H](N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1 643586430 ARRDKJVCGJZMGT-UWHLTILDSA-N 469.554 0.117 0 40 JCAB CN(C)CCN1[C@H]2CCN(C(=O)CCS(C)(=O)=O)CC[C@@H]2Oc2ccccc2S1(=O)=O 2055793303 MQCDFHUMVJMZLP-IRXDYDNUSA-N 473.617 0.426 0 40 JCAB NC(=O)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 9043173 KLWBFPKFLJJMDB-ZWKOTPCHSA-N 467.482 0.904 0 40 JCAB biogenic CC[C@@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)NCCO 9184299 PCTBGLXYZYJNDY-DYVFJYSZSA-N 483.616 0.731 0 40 JCAB Cc1cccc(OC[C@@H](O)Cn2c(NCCCN3CCOCC3)nc3c2c(O)nc(=O)n3C)c1 20502524 PVSXSXVIOFDOIQ-KRWDZBQOSA-N 472.546 0.718 0 40 JCAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc12 36369709 SYTMAZQVOJFWGI-VURPSTOHSA-N 477.510 0.291 0 40 JCAB CC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 149780200 FCJTUYFPCAKATI-IRFCIJBXSA-N 488.651 0.795 0 40 JCAB CC(=O)N1CC[C@H]2O[C@H]3c4ccc(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]5O)cc4OC(C)(C)[C@@H]3C[C@H]2C1 257284267 PBZISWKAFXUBFE-QMZURJOTSA-N 493.553 0.351 0 40 JCAB CCCCn1c(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=O 8745713 HPELHRWKRBZVDE-UHFFFAOYSA-N 469.589 0.801 0 40 JCAB CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 9613011 VQHXLYZYANMSQB-SFHVURJKSA-N 487.531 0.958 0 40 JCAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12500264 ZKGHZBZLJSSCBE-UHFFFAOYSA-N 465.509 0.491 0 40 JCAB CCS(=O)(=O)N1CCC(NC(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)CC1 23143568 GSBIDQICYHSWRH-UHFFFAOYSA-N 458.606 0.953 0 40 JCAB CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC(O)CC2)NC(=O)c2ccccc2OCCN(C)C1=O 643566182 CBJAFPILMXHMBM-PMACEKPBSA-N 488.585 0.540 0 40 JCAB CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)N2CCC(O)CC2)NC(=O)c2ccccc2OCCNC1=O 643566204 DFOUNSAYMGAKIT-VQTJNVASSA-N 488.585 0.588 0 40 JCAB C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9454311 YMCBTEBACVDAPG-GDBMZVCRSA-N 482.588 0.992 0 40 JCAB Cc1ccc(NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 9581146 NOOHHRQBONPVTF-MRXNPFEDSA-N 482.588 0.912 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N[C@@H](Cc1ccccc1)C(=O)O)n2C[C@H](O)COc1ccccc1 10272104 AUECGHXCCHTQHQ-WMZOPIPTSA-N 479.493 0.971 0 40 JCAB CCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1 19078857 MHFXHFACBNLHNV-HNNXBMFYSA-N 452.606 0.550 0 40 JCAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC 20033195 YGUPLPUOYXODPQ-UHFFFAOYSA-N 483.568 0.554 0 40 JCAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCN2CCOCC2)ccc1F 22851114 WUVMKRDKTNUIMI-GOSISDBHSA-N 484.594 0.632 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1ccc(N)nc1=O 257303557 SHRUMHJNMIPCPZ-AVRDEDQJSA-N 457.531 0.550 0 40 JCAB CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OCC)[C@H]1c1cccnc1 2056677 DIHRXPQLPUBAEI-NIFLVVHWSA-N 478.530 0.730 0 40 JCAB O=C(NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1 3016180 LRHVWNYDGDFMCK-LJQANCHMSA-N 467.544 0.760 0 40 JCAB Nc1nc(O)c2c(n1)NC[C@@H]1CCN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C=[N+]21 8628707 WDPWHXLVSJUHPW-KBPBESRZSA-O 470.466 0.189 0 40 JCAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)[C@]31C 8789551 HMPXPOHRBJAGJQ-FUOTYCJSSA-N 471.470 0.045 0 40 JCAB biogenic COc1ccc(CCN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 13575402 PLSZGUKEHOQKNU-OFCWLIIESA-N 492.532 0.932 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc(C(F)(F)F)cc3C)[C@H]2SC1 13960086 PIKGYWIKXMIRHL-XJKSGUPXSA-N 476.433 0.902 0 40 JCAB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3nn(C)cc3Br)[C@@H]2SC1 22566343 DYNAVYILMGCIMN-YGRLFVJLSA-N 459.278 0.098 0 40 JCAB O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 71280407 PNRVBSRBDXYMKX-OAHLLOKOSA-N 450.948 0.895 0 40 JCAB COc1cc2c(cc1OC)CN(Cc1coc(=O)c(CN3CCN(S(C)(=O)=O)CC3)c1O)CC2 79481038 KTSLIZBIGRPYQW-UHFFFAOYSA-N 493.582 0.998 0 40 JCAB C[C@]1(O)COC2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)C[C@@H]1n1ccc(O)nc1=O 257265282 LXZKZERRJBYDAE-SPEDKVCISA-N 458.515 0.298 0 40 JCAB COC(=O)c1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 12341932 UFGDRADYRWUNPD-SXFAUFNYSA-N 481.454 0.508 0 40 JCAB CN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1=O 13000458 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Cn1c(=O)c2c(ncn2CC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)n(C)c1=O 33479880 ITUVRWVPZJSYCK-NTEUORMPSA-N 486.485 0.426 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 35310597 YBSFCTPAFLNPMJ-UHFFFAOYSA-N 479.559 0.434 0 40 JCAB COC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)CC2)cc1 35939819 ASOAODJUKBBAPA-NFQUHZNNSA-N 488.566 0.978 0 40 JCAB COCCNS(=O)(=O)c1ccc(OCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 222742321 MVAZSORIAJMVKQ-UHFFFAOYSA-N 485.584 0.393 0 40 JCAB Cc1cccc(N2CCC(O)(CN3CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C3)CC2)c1 585283878 PJUFAENQQHYLSB-LJQANCHMSA-N 452.621 0.608 0 40 JCAB CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)N2CCC(O)CC2)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643567411 WAQJKVJLZPWCIW-XWFZLUIHSA-N 488.585 0.586 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 3448708 HDTBALZILMFYJJ-DBWCEAHUSA-N 480.543 0.737 0 40 JCAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 9666245 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FWSKACMUGYWUKR-MEBBXXQBSA-N 455.316 0.423 0 40 JCAB CN(C)C(=O)CNC(=O)Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O 9467719 GLEAPFTXCCYCAL-UHFFFAOYSA-N 464.482 0.254 0 40 JCAB CNC(=O)[C@@H]1CN(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c2ccccc2O1 9952826 OXEHFPGABZYCOA-MBSDFSHPSA-N 450.451 0.756 0 40 JCAB CCc1noc(C)c1C(=O)OCC(=O)N(CCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12902428 ULINUMDWPYNRAZ-UHFFFAOYSA-N 485.497 0.862 0 40 JCAB COC(=O)c1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc(C(=O)OC)c1 13129145 BVXKWWAVALYFFQ-HZPDHXFCSA-N 458.423 0.693 0 40 JCAB COc1nc(OC)nc(N2CCC(NC(=O)[C@H](Cc3ccccc3OC)NC(C)=O)CC2)n1 13565684 DNTSPLKZDHGEET-KRWDZBQOSA-N 458.519 0.730 0 40 JCAB O=C(NC[C@]1(O)CCN(Cc2ccc(OCCOCCO)cc2)C[C@H]1O)c1cscn1 585269626 DGIZPFTXDPTPSM-TZIWHRDSSA-N 451.545 0.259 0 40 JCAB CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC(=O)NCCOC)nc(C(C)(C)C)nc21 8824758 IZPFFAXJKZPGDZ-UHFFFAOYSA-N 466.564 0.762 0 40 JCAB CN(CC(=O)NC[C@@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9614185 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CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 23080541 ZOYIAWIIFPQDTL-GFCCVEGCSA-N 466.965 0.783 0 40 JCAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 25077279 WQDHICCFHLSIDK-UHFFFAOYSA-N 484.557 0.757 0 40 JCAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)N1CCOCC1 35343803 OLAFITITKDKAIO-UHFFFAOYSA-N 450.561 0.088 0 40 JCAB Nc1nc(CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc(Nc2ccc(Cl)cc2)n1 40019937 SVYOUHNLJBKXHR-UHFFFAOYSA-N 460.926 0.354 0 40 JCAB O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 70637652 UWDCNPQILOSUDW-UHFFFAOYSA-N 452.456 0.659 0 40 JCAB O=C(NCCCN1CCOCC1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 408615258 OCWNJGFRCMNKOK-IBGZPJMESA-N 458.559 0.879 0 40 JCAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12080632 YDNFPEFQXUVRAS-LJQANCHMSA-N 479.486 0.377 0 40 JCAB CCCCn1c(N)c(N(C)C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(=O)[nH]c1=O 13017976 SKMSDGPWLDOLGM-ZDUSSCGKSA-N 457.487 0.706 0 40 JCAB O=C(CN1CCN(CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)CC1)N1CCCC1 22915216 MCSOKLZTSVWVSX-GOSISDBHSA-N 468.645 0.504 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1CC(=O)N1CCOCC1 33675875 HOMUWBIRSCZMLL-JASSCNTNSA-N 481.368 0.704 0 40 JCAB COC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O 102865164 UFGDRADYRWUNPD-VRRLNDPFSA-N 481.454 0.508 0 40 JCAB C[C@@H](C(=O)NC[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)n1cnc2c(N)ncnc21 1623397064 ILLIMOYNOUHBIV-HOCLYGCPSA-N 455.494 0.943 0 40 JCAB COc1cc(-c2nc3s/c(=C4\C(=O)N(CC(N)=O)c5ccccc54)c(=O)n3n2)cc(OC)c1OC 2385126 SQEOJUXRLQGSOM-ZPHPHTNESA-N 493.501 0.594 0 40 JCAB CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1 4018324 WGYWPRVYDZABQK-FQEVSTJZSA-N 458.577 0.961 0 40 JCAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 9048859 LUGUFKHCAOWQSD-HSZRJFAPSA-N 468.466 0.802 0 40 JCAB CCOC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 12342002 GCHAUVQUEGWZJI-HVJVJISESA-N 495.481 0.898 0 40 JCAB COCCN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12788081 CVBKSTPKCQKTGM-GOSISDBHSA-N 464.478 0.928 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1 21871886 GUJFZVNYXYJNLU-UHFFFAOYSA-N 466.585 0.922 0 40 JCAB CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccccc1C=O 34891209 JRUUVHXGXKCSTK-ZPAWYTMASA-N 451.428 0.534 0 40 JCAB CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1 36360091 NUSSLAWRYONWHJ-OAQYLSRUSA-N 459.503 0.803 0 40 JCAB COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O 108354396 VGIDATFBPQRTDJ-VRRLNDPFSA-N 497.453 0.428 0 40 JCAB CC(C)CC(=O)N1CCN(C(=O)c2cccc(CN)c2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643551669 ATWWLNYLFGDEQY-QZNHQXDQSA-N 465.591 0.355 0 40 JCAB O=C(Cc1c(F)cccc1F)N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O 1615118617 MDVNONNOEKVBAN-WSTLGDPDSA-N 461.421 0.228 0 40 JCAB NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1 3840087 QGJAEHRBEISOKK-UAFMIMERSA-N 475.904 0.842 0 40 JCAB biogenic,in-vitro CC(C)NC(=O)N1CCN(C(=O)c2cccs2)[C@H](C(=O)N[C@@H](Cc2cccnc2)C(N)=O)C1 4147931 LTLXTLDFCPCYOW-IRXDYDNUSA-N 472.571 0.600 0 40 JCAB biogenic,in-vitro CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)[C@H]1CCS(=O)(=O)C1 12853670 ZPOITHBUEARGKI-INIZCTEOSA-N 460.574 0.910 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)NCCN3C(=O)CSC3=O)CC2)cc1 13000007 WKSFQJIHPHJBLM-MRXNPFEDSA-N 468.601 0.892 0 40 JCAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15957138 NHSFAHCJYKDUMS-DOGKRZLPSA-N 462.462 0.664 0 40 JCAB biogenic CCN1C[C@@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@@H](OC)C[C@](O)([C@H]5[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@H]14 100017596 YOTUXHIWBVZAJQ-QBLSSGEFSA-N 467.603 0.271 0 40 JCAB O=C(COc1ccc(-n2cccn2)nn1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224327334 OEIOQUVLYIBBHJ-UHFFFAOYSA-N 451.491 0.017 0 40 JCAB C[C@@]1(O)C[C@H](O)CN(C(=O)CCn2cnc3ccccc32)C[C@H]1n1cnc2c(N)ncnc21 257295080 QWXLKOZYGVSCRL-WTBBCNCBSA-N 450.503 0.734 0 40 JCAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCCN2CCCC2)NC(=O)c2ccccc2OCCN(C)C1=O 643564610 VLWLKGPSMZAWEP-ICSRJNTNSA-N 487.601 0.523 0 40 JCAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NC[C@@H]1CCS(=O)(=O)C1 1889152052 FMJZUTLTSVAETL-SFHVURJKSA-N 498.605 0.604 0 40 JCAB COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 9600490 CQIYPIWFTHYDAM-NRFANRHFSA-N 491.566 0.834 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)CC2)cc1C 12937952 FWNIKNXFNDAMKN-GOSISDBHSA-N 486.612 0.893 0 40 JCAB CCCN1[C@H]2OC(C3O[C@@H]4[C@@H](O3)N(CCC)S(=O)(=O)N4CCC)O[C@H]2N(CCC)S1(=O)=O 17819853 WTXJUPLAFYQRIQ-LSNALIEQSA-N 498.624 0.401 0 40 JCAB CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](n1cnc3c1N=CN[C@@H]3NC1CCCCC1)[C@@H]2OC(C)=O 36644229 ZMWARSXKKVQIGL-MILRCDJXSA-N 461.475 0.753 0 40 JCAB CN(C)S(=O)(=O)N1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 224305409 HCYPKPRYVLKLRK-UHFFFAOYSA-N 488.632 0.485 0 40 JCAB COCc1nc(C2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)no1 585291255 MFVSMBSXINFICS-XLIONFOSSA-N 452.533 0.192 0 40 JCAB Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccncc2)ccc1F 9519526 MMUCBVBLSBDEPU-SFHVURJKSA-N 450.492 0.699 0 40 JCAB COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2)cc1OC 9577064 AXXGUBDZCJXCFV-FQEVSTJZSA-N 477.539 0.874 0 40 JCAB COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1S(=O)(=O)N1CCOCC1 9915524 YRQWMVXUCIBSPC-UHFFFAOYSA-N 469.497 0.951 0 40 JCAB COCCCN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12863438 HBWMOGDLEVBOOI-WAIKUNEKSA-N 487.582 0.991 0 40 JCAB CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)[C@H]1CCS(=O)(=O)C1 12911610 MBLSTKXSFTVTIZ-SFHVURJKSA-N 457.618 0.908 0 40 JCAB NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 13056037 LITYUUOCFJEHGG-IBGZPJMESA-N 460.512 0.257 0 40 JCAB Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n(C)c1=O 13073642 WHJUIIPTZQCDDT-UHFFFAOYSA-N 496.549 0.120 0 40 JCAB COc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 13967722 WXCPQGTWEWGBJL-UHFFFAOYSA-N 469.585 0.989 0 40 JCAB Cc1cc(C)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15959595 ILPWWHYUYRVBOG-YVMWEGPTSA-N 476.489 0.828 0 40 JCAB biogenic CCn1c(=O)n(CCC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)c2ccccc21 32717854 WOQGRLDQXUPVDB-UHFFFAOYSA-N 486.598 0.876 0 40 JCAB CC(=O)N[C@@H]1[C@@H](OC(=O)c2ccc(O)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 62725280 DEDOMBLROGVYAH-WXRGLTTHSA-N 467.427 0.205 0 40 JCAB CC(C)[C@@H]1/C=C/C(=O)NCC/C=C/[C@H](NC(=O)[C@H](NC(=O)N[C@@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 257536077 RUWSLQOIGKYPEZ-LVQJWIHUSA-N 493.605 0.677 0 40 JCAB biogenic,in-vitro CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2c(C)nn(C)c2C)CCCCOC[C@H](O)[C@@H]1O 643585075 PCLQCSAGIURTSZ-FUDKSRODSA-N 468.595 0.194 0 40 JCAB NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@H](O)C1 3840098 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C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 32932754 PVWDYNNATBKIQR-HNNXBMFYSA-N 471.539 0.983 0 40 JCAB Cc1ccc(NC(=O)CN(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1 58215477 IWKFIKVKPRSEGZ-UHFFFAOYSA-N 475.571 0.598 0 40 JCAB C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)OC[C@@H]1n1ccc(O)nc1=O 257315753 VCQPBQIFPOJZLH-JTSKRJEESA-N 473.482 0.800 0 40 JCAB O=S1(=O)CC[C@H](NN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc3cccnc23)C1 575426168 NSTLRPBSECWHGH-GJZGRUSLSA-N 459.571 0.104 0 40 JCAB O=C(COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC(=O)Cc1ccccc1 9464800 UASQPUHJRZXYBG-UHFFFAOYSA-N 462.480 0.555 0 40 JCAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CNC(=O)C(=O)NCc2cccs2)C1=O 12873827 VDWNOQZXJZJFCQ-OAQYLSRUSA-N 457.512 0.455 0 40 JCAB CC(=O)Nc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 34870579 MZWWEWDWLNUUCF-AHJNKEMKSA-N 480.470 0.680 0 40 JCAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 34873482 FOEVILYNMRPMEP-ICSRJNTNSA-N 464.588 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C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)C[C@@H](C)O1 12530216 TWSCQAGDCOUEHU-HUUCEWRRSA-N 463.512 0.936 0 40 JCAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 20101175 CAUPJJZLOJCTOA-OAQYLSRUSA-N 493.568 0.518 0 40 JCAB COc1cc(C(=O)O)ccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 62725151 VGIDATFBPQRTDJ-RHFRXIPYSA-N 497.453 0.428 0 40 JCAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)no1 408658277 QLSURMGNJYIIEY-LBPRGKRZSA-N 465.260 1.421 0 40 JCAB CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCC[C@H]2CO)NC(=O)c2ccccc2OCCN(C)C1=O 643565558 JJFSLKKFUFKNOE-SXLOBPIMSA-N 488.585 0.540 0 40 JCAB CCNC(=O)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N 9462151 GFSQYPSIVVJKQO-UHFFFAOYSA-N 455.566 0.627 0 40 JCAB C[C@H](OC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NCc1ccc2c(c1)OCO2 12531681 RXHVSJWROHGODX-ZDUSSCGKSA-N 471.470 0.191 0 40 JCAB CC(C)NC(=O)Cn1c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc2n(C)c1=O 13037111 GRUKRYLIVTWWLC-UHFFFAOYSA-N 454.487 0.175 0 40 JCAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 14372406 IDXWGWXYGHTCOH-UHFFFAOYSA-N 492.583 0.481 0 40 JCAB CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N2CCc4ccccc42)c(=O)n3C)CC1 23108337 DMYIPYCPRDYISR-UHFFFAOYSA-N 476.537 0.661 0 40 JCAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cn3cnc4c(=O)n(C)c(=O)n(C)c43)CC2)cc1 24527693 JXJPDIIXBJJNDZ-UHFFFAOYSA-N 460.560 0.521 0 40 JCAB CC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 104530156 FCJTUYFPCAKATI-DYXWJJEUSA-N 488.651 0.795 0 40 JCAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CSC[C@@H]3C(=O)N3CCCC3)c2)CC1 500129358 GGBLNWHSZSZMGZ-LJQANCHMSA-N 480.612 0.677 0 40 JCAB CCOC(=O)/C=c1\s/c(=C/c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)NC[C@H]1CCCO1 585145802 MRDBPXFFTGUQKK-JSSQRZOOSA-N 476.551 0.395 0 40 JCAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)[C@@H](C)O)cc1 8726339 QHCOEVOQRKETGE-VFNWGFHPSA-N 495.529 0.802 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 9587004 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Nc1nc(O)c2c(n1)NC[C@@H]1CCN(c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)C=[N+]21 8628708 WDPWHXLVSJUHPW-UONOGXRCSA-O 470.466 0.189 0 40 JCAB C[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O 8707736 ZQYNEPDZUVGNTF-QGZVFWFLSA-N 473.349 0.320 0 40 JCAB CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 10385473 OCHPGODDMBJABZ-ZDUSSCGKSA-N 478.527 0.537 0 40 JCAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1 11342685 UTQISSLNCWVUJG-UHFFFAOYSA-N 463.537 0.673 0 40 JCAB C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2cnn(-c3ccc(O)nn3)c2C(F)(F)F)CC1 40068152 YVRCXWIPVWIEMS-NSHDSACASA-N 453.425 0.812 0 40 JCAB Cc1ccc2[nH]c(CCC(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)nc2c1 257221435 DOZWZQYOISPLDM-XDHUDOTRSA-N 479.541 0.776 0 40 JCAB Cc1nc2ccc(C(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)cc2[nH]1 257237629 HHJHGXNAWIZXAB-OPAMFIHVSA-N 451.487 0.457 0 40 JCAB O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCc2ccccc2C1 3326723 XUDCEARHYKZRSI-UHFFFAOYSA-N 457.512 0.466 0 40 JCAB COc1ccc(C=NN2CN([C@@H](CC(N)=O)C(=O)O)P(Nc3ncccn3)NC2=N)cc1OC 5663392 OUXRYEGHFLCGKY-JKFVLOHPSA-N 489.433 0.595 0 40 JCAB CCc1cccc(OC[C@@H](O)Cn2c(N3CCN(CC)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10272093 DEGJGBAMDCQLDR-KRWDZBQOSA-N 456.547 0.568 0 40 JCAB CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12888669 KLACSBOZUSYUMW-CVEARBPZSA-N 464.544 0.543 0 40 JCAB biogenic CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC 13686141 IAZQGXJVSTYASO-CQSZACIVSA-N 494.613 0.596 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2CC)CC1 19961875 YQPYZCDMIGOEDM-IBGZPJMESA-N 459.547 0.679 0 40 JCAB CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN(C)C)CCC(=O)N(C)CC(=O)N1 643577893 IJFTVRLYIROGIQ-VQTJNVASSA-N 489.617 0.625 0 40 JCAB CCc1nnsc1C(=O)N1CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC1 643584527 CNZAAUUFXGMEKQ-BZSNNMDCSA-N 458.581 0.329 0 40 JCAB Cc1ccsc1S(=O)(=O)N1CCC2(CC1)CN(S(C)(=O)=O)C[C@]21CCN(C)C1=O 1260064478 MQSPYBOQIFEQDH-SFHVURJKSA-N 461.631 0.951 0 40 JCAB O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)c1cccc(F)c1 8624497 FDFJJVZVIDHFHC-PABCKOPISA-N 475.492 0.923 0 40 JCAB biogenic,in-vitro CCCCN(C(=O)COC(=O)/C=C/c1ccc(OCC(N)=O)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 9114003 VIRCPTFZDUSCFK-DBWMJRBXSA-N 482.555 0.932 0 40 JCAB CC(=O)OC[C@H]1O[C@H](Oc2ccc(C=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12938904 CDLMQSSFJCERSO-MJCUULBUSA-N 452.412 0.961 0 40 JCAB C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O 40165249 BRPLOVMHAFXVOQ-HUMIJZDLSA-N 482.570 0.846 0 40 JCAB endogenous,world O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NC[C@H]1CCCO1 4144197 ZFGOGUPUPMLQDQ-CQSZACIVSA-N 491.360 0.922 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2OC)cc1C 9600481 AEDKOIOEFUTGRT-OAQYLSRUSA-N 491.566 0.834 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9612906 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0 40 JCAB O=C(O)CSCC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5413919 WZFNQRFISDLABJ-AFHBHXEDSA-N 474.495 0.753 0 40 JCAB biogenic,in-vitro Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]3C[C@@H]3c3ccccc3)[C@H]2SC1 9355870 QFJCOLLCUPTBTA-ZUMXRPEOSA-N 472.552 0.845 0 40 JCAB Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2Cc2ccc(Br)cc2)n(C)c1=O 9356366 FADXDWMUZRYELU-UHFFFAOYSA-N 475.347 0.946 0 40 JCAB O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 9519527 DAOMNWJIBMNKHG-QGZVFWFLSA-N 452.920 0.905 0 40 JCAB CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2cccc(C(C)=O)c2)c(=O)[nH]c1=O 18553725 BHKFIFQOYDAXFM-UHFFFAOYSA-N 490.513 0.723 0 40 JCAB COc1cc(C=O)ccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 34259440 DWDIISAYNDWVDF-POHUPDAJSA-N 481.454 0.543 0 40 JCAB COC(=O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H](N)CN2C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C 35018161 ZVPOFDHTDVFYAX-AJNGGQMLSA-N 456.540 0.990 0 40 JCAB Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)c4cccc(CN)c4)CC3)C[C@@]2(C)O)n(C)c1=O 585285724 MDLLAOMXZDVYSZ-HOYKHHGWSA-N 496.568 0.280 0 40 JCAB CC(C)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(=O)N[C@@H](C(=O)O)C(C)C 6190662 KITUNTLZXUHISK-JMLHJOOUSA-N 472.535 0.749 0 40 JCAB CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)[C@H]1CCS(=O)(=O)C1 8825023 QJANTKLMLUGJQQ-AWEZNQCLSA-N 492.547 0.039 0 40 JCAB CSCC[C@H](NC(=O)Cn1c(O)nc2ccccc2c1=O)C(=O)N[C@H](C(=O)O)C(C)C 9065316 SANMFNWDQPDEKK-HOCLYGCPSA-N 450.517 0.565 0 40 JCAB biogenic Cc1ccc2c(c1)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 15968432 UBKPUCLUAMBWBG-FAELBMERSA-N 476.489 0.910 0 40 JCAB biogenic C[C@]1(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CCS(=O)(=O)C1 22800938 ZFBODYVKBWLITE-IBGZPJMESA-N 492.520 0.835 0 40 JCAB O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 8684639 KPBUQHRAMUNKBA-QGZVFWFLSA-N 469.951 0.596 0 40 JCAB 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COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O 31155646 PHHIEOZUONPPQY-DGHJKHKCSA-N 492.521 0.742 0 40 JCAB biogenic,in-vitro CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)O)cc1 35052895 NLQCFUUQXJHDPI-KKKDIUQISA-N 467.427 0.420 0 40 JCAB CCN(CC)S(=O)(=O)N1CCN([C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)CC1 35292646 DCSGQGFWURJEPM-GOSISDBHSA-N 453.609 0.985 0 40 JCAB CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@H]14 100742526 FYNCELMSVIDJLX-TULAMMLGSA-N 481.630 0.925 0 40 JCAB CN(C)CC(=O)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578490 WZPIMJXUZPUZCD-FCHUYYIVSA-N 476.618 0.893 0 40 JCAB COc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)c2cccn2C)C(N)=O)cc1 4200911 NEDYJPHVBVWCRR-CUWPLCDZSA-N 498.584 0.537 0 40 JCAB biogenic,in-vitro COc1ccc([C@H](CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCCCC2)cc1 9670057 OZSDEEOWXYMMCU-SFHVURJKSA-N 454.531 0.786 0 40 JCAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12975893 FNZJUDOCLVSMBU-OAHLLOKOSA-N 452.562 0.477 0 40 JCAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C 13037811 OQQFMYFYHZHJEG-UHFFFAOYSA-N 489.506 0.455 0 40 JCAB COc1ccc([C@H]2[C@H]3C(=O)N(C)C(=O)[C@@H]3N3[C@@H](c4ccc(OC)cc4)[C@@H]4C(=O)N(C)C(=O)[C@H]4N23)cc1 19880341 MAUSLCIJLGNLSL-GFJXEVPCSA-N 490.516 0.999 0 40 JCAB CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2OC)CC1 22609641 SUVQLZPVOBMLOB-KRWDZBQOSA-N 461.519 0.125 0 40 JCAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCCN1CCOCC1 22851095 LLQSXTAYCYUPBM-SFHVURJKSA-N 452.577 0.185 0 40 JCAB NCCCCCN1C(=O)c2cc(S(=O)(=O)O)cc3c(N)c(S(=O)(=O)O)cc(c23)C1=O 33369585 WUIXCNZMZHOPPB-UHFFFAOYSA-N 457.486 0.640 0 40 JCAB CN(C)C(=O)[C@@H]1CN(CC2(O)CCN(c3ccc(F)cc3)CC2)CCN(S(C)(=O)=O)C1 585283962 PUOYINZMRXLYNY-QGZVFWFLSA-N 456.584 0.439 0 40 JCAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(NS(C)(=O)=O)CC1 9053382 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ICAVFGNNONZNJW-HNNXBMFYSA-N 467.573 0.722 0 40 JCAB C[C@H](OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)NC(N)=O 9127402 HXPCFEXSUSLACZ-HNNXBMFYSA-N 490.538 0.580 0 40 JCAB O=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 9209367 JARFLQGNRAJUDJ-MTFMMBMASA-N 452.419 0.878 0 40 JCAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 15969982 TYNZHTWVPXSMLI-CKUJCDMFSA-N 468.551 0.753 0 40 JCAB biogenic O=C(Cn1nnc(-c2cccs2)n1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 8708339 PNIAVOQUUBAQNS-CYBMUJFWSA-N 482.569 0.506 0 40 JCAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc2c1C 8764211 REKDCECWDGZDOW-UYWIDEMCSA-N 477.510 0.210 0 40 JCAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1 9048326 JKWASJHVCFOPBH-VMBOVVBDSA-N 489.591 0.330 0 40 JCAB COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 20033259 CBSPSSMAECHMLI-UHFFFAOYSA-N 497.595 0.896 0 40 JCAB C[C@H]1CN(C(=O)CN2c3ccccc3N(CC(=O)N3CCO[C@H](C)C3)S2(=O)=O)CCO1 105877458 MTJHZGSYAUAPIL-IYBDPMFKSA-N 452.533 0.052 0 40 JCAB CCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc3c(s2)CCC3)c(=O)[nH]c1=O 9070226 WKXUPIRNAZXZPQ-UHFFFAOYSA-N 450.517 0.915 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 9592266 FAHIAWRPNJBFDP-MFPFFRNPSA-N 468.411 0.847 0 40 JCAB in-vitro C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12915697 FVIJHXNJZKYSRJ-HZPDHXFCSA-N 466.589 0.866 0 40 JCAB NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 16021420 YPBAJBNYNPBYHS-IJFYOMKJSA-N 466.425 0.350 0 40 JCAB O=C(Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O)N1CCN(c2ccccc2)CC1 16849728 ZZMJPPAJNPTMHA-KRWDZBQOSA-N 456.528 0.301 0 40 JCAB CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1 20465878 YKGGAUSRPARDGZ-FUMNGEBKSA-N 455.964 0.677 0 40 JCAB biogenic,in-vitro CCc1noc(C)c1C(=O)N1CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC1 643585168 ROWGFQSONFFNBO-ZJOUEHCJSA-N 455.552 0.773 0 40 JCAB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 6073916 CDLMQSSFJCERSO-UQVNRYHBSA-N 452.412 0.961 0 40 JCAB C[C@@H]1CN(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)C[C@@H](C)O1 9518660 XJNHJAYPVIPKQH-ZIAGYGMSSA-N 497.599 0.978 0 40 JCAB C[C@@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 9518780 ZYNJJKYBJRQZME-OAHLLOKOSA-N 496.601 0.579 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1 9600245 XJXOURVCYXHJDM-SFHVURJKSA-N 451.476 0.614 0 40 JCAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1=O 9868124 WIGHGNJLSHPLAY-QFIPXVFZSA-N 460.556 0.729 0 40 JCAB O=C(CN1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)CC1)NC1CC1 14117259 BZQCYFYMMZQXBZ-UHFFFAOYSA-N 454.618 0.888 0 40 JCAB COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)O)ccc1N(C)Cc1cnc2nc(N)nc(N)c2n1 16976849 XEBAVCRVAZGBDT-GFCCVEGCSA-N 484.473 0.277 0 40 JCAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)N2CCC(C(=O)OCC)CC2)nc1N 22370032 HHOFZOQXZXOAGB-UHFFFAOYSA-N 454.505 0.673 0 40 JCAB Cc1c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1CCN1CCOCC1 22535322 DBVMVUAHVUDUNK-UHFFFAOYSA-N 494.552 0.842 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1 31772857 AKFOHBHNMVLUCH-INIZCTEOSA-N 480.586 0.110 0 40 JCAB CC(C)C(=O)N[C@@H]1C[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)O[C@@H]2CCC[C@@H]12 257306658 SVGDRELISLFWHK-HTDIZKRASA-N 465.543 0.636 0 40 JCAB CN1CC2(CCN(C(=O)c3cn(C)nn3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 2037946888 PWTMHNPTIWDQCS-RBUKOAKNSA-N 457.531 0.243 0 40 JCAB COC(=O)[C@@H](NC(=O)NS(=O)(=O)c1ccc(CN2C(=O)N[C@@H](C(C)C)C2=O)cc1)C(C)C 9235592 ZGOMJDFCMUUEFC-HOTGVXAUSA-N 468.532 0.949 0 40 JCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 9600524 WWWDZJRDAJOGBO-HNNXBMFYSA-N 453.498 0.256 0 40 JCAB CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)CC1 11904073 FSPFCKGXWSPRRO-CYBMUJFWSA-N 459.546 0.898 0 40 JCAB CC(=O)N[C@H](Cc1cccn1C)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13564876 WVAPEMKQEXFXOO-HXUWFJFHSA-N 450.547 0.784 0 40 JCAB NS(=O)(=O)c1cc(C(=O)OCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cs1 18388841 WWVIWOJKDZENPJ-CYBMUJFWSA-N 450.560 0.511 0 40 JCAB O=C1NC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)N2C[C@@H](NCc3ccc(CO)o3)C[C@@H]12 22936868 ZOZFUYYGOWRPSY-JQVVWYNYSA-N 482.585 0.327 0 40 JCAB biogenic,in-vitro CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cn(C(C)=O)c(=O)n1C(C)=O 35182973 QONCAQKKNWECFZ-KZNAEPCWSA-N 456.404 0.001 0 40 JCAB COC(=O)c1cccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224493061 VNGIPWLWKIBLMN-UHFFFAOYSA-N 484.552 0.851 0 40 JCAB COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 5398022 KQYKSQYUXHKDEA-VQIMIIECSA-N 495.579 0.428 0 40 JCAB biogenic,in-vitro O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O 5885429 QWDGLZHOPSUVIE-WOCWXWTJSA-N 478.299 0.171 0 40 JCAB Cn1c(=O)c2c(nc3nc(N4CCOCC4)n(CC(=O)c4ccc(Cl)cc4)n32)n(C)c1=O 8744232 NYHPNNYGTKQEFO-UHFFFAOYSA-N 457.878 0.454 0 40 JCAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 9600355 ZNEMRAHUICZAMD-LJQANCHMSA-N 495.941 0.891 0 40 JCAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C 14680685 ISBLJVQPQOJVFT-UHFFFAOYSA-N 489.554 0.571 0 40 JCAB CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1cn(C(C)=O)c(=O)n1C(C)=O 16322089 QONCAQKKNWECFZ-SQNIBIBYSA-N 456.404 0.001 0 40 JCAB COc1ccc(CC(=O)Nc2cccc(N3C(=O)CNC3=O)c2)cc1S(=O)(=O)N1CCOCC1 40089033 RNYYBFDJJJWLGZ-UHFFFAOYSA-N 488.522 0.954 0 40 JCAB C[C@@H](C(=O)N1CCCCC1)N1CCN(C(=O)c2sccc2S(=O)(=O)N2CCOCC2)CC1 72272101 LHBMHTISIXQOQZ-KRWDZBQOSA-N 484.644 0.928 0 40 JCAB COC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 77292844 QTHPZBHVIGLWPP-VDRZXAFZSA-N 468.411 0.580 0 40 JCAB in-vitro CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NC[C@H](O)CO)c(=O)c2cc3c(cc21)OCO3 9306827 JNTVPMBCQGRQBI-WFASDCNBSA-N 465.528 0.071 0 40 JCAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9779921 YVGRWFAXFLGQDF-UHFFFAOYSA-N 492.554 0.545 0 40 JCAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9869277 NWLVDAKRXYJWND-UHFFFAOYSA-N 460.487 0.752 0 40 JCAB O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]12 16037648 IBWIVIRJRUSRRV-ICSRJNTNSA-N 474.429 0.530 0 40 JCAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 25187388 GCKRYRJBEPIFHJ-IBGZPJMESA-N 482.522 0.971 0 40 JCAB N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O 4962366 GWJGEAYYIHDOFO-QWHCGFSZSA-N 459.908 0.134 0 40 JCAB NC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)cc1 12993659 AMIGPZCKLICRNW-UHFFFAOYSA-N 473.555 0.539 0 40 JCAB CCCCN(C(=O)CN1CCN(CC(=O)N2CCCC2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23257065 DYMUDULJTSLTFN-UHFFFAOYSA-N 491.637 0.148 0 40 JCAB COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(=O)c2ccco2)CC1 96305315 AAXHGHUSVZAJCI-SFHVURJKSA-N 483.525 0.402 0 40 JCAB Cc1nc2cc(C(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)ccc2n1C 257266605 MDRMTTHZJJPEIK-SBUREZEXSA-N 465.514 0.467 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)CC)CC2)cc1 1357817 AEXCSGMXVUDTIA-UHFFFAOYSA-N 453.608 0.373 0 40 JCAB CC(C)(C)c1ccc(C(=O)NCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)cc1 5759253 UJMYXLBESOXARZ-HZPDHXFCSA-N 496.586 0.282 0 40 JCAB O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)CC2)cc1 9090654 CSFHSQMAKFKIJO-AJSUASKUSA-N 485.562 0.898 0 40 JCAB Cn1c(=O)[nH]c(=O)c2c1nc(N[C@H](Cc1ccccc1)C(=O)O)n2C[C@@H](O)COc1ccccc1 10272107 AUECGHXCCHTQHQ-SJLPKXTDSA-N 479.493 0.971 0 40 JCAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nnn(-c4cccs4)c3=O)CC2)cc1OC 10816008 FKLQCJWPQDARNG-UHFFFAOYSA-N 494.555 0.041 0 40 JCAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 12140217 IVZNCUSCYFSGDP-LJQANCHMSA-N 479.486 0.724 0 40 JCAB CCC[C@@](C)(NC(=O)CN1C(=O)N[C@@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O)C(=O)OC 95953019 NJVQQHPHRVKALX-UXHICEINSA-N 453.517 0.705 0 40 JCAB CS(=O)(=O)N1CC[C@@]2(CCn3cc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c(=O)nc32)C1 306123431 AMYSMIAFJFBPDD-QHCPKHFHSA-N 485.566 0.148 0 40 JCAB COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)CNS(C)(=O)=O)Cc2ccccc21 643566257 WABNEIZNAMHBHC-UHFFFAOYSA-N 496.630 0.429 0 40 JCAB CN1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(Cc3cnc[nH]3)C[C@H]21 1534613688 WILNXDCBCJAGFV-VWPQPMDRSA-N 491.614 0.520 0 40 JCAB O=C(O)CC[C@@H](NC(=O)CCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O 34074068 NRRYINZATARDIG-ZIAGYGMSSA-N 460.480 0.976 0 40 JCAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1 35306263 HWPDJHMRUKIECK-UHFFFAOYSA-N 455.581 0.507 0 40 JCAB O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 72403873 MXHLALFGTGHKRZ-ZWKOTPCHSA-N 455.602 0.419 0 40 JCAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCCN1CCOCC1 16689739 CJCXUFDYXAKJGT-LJQANCHMSA-N 484.594 0.632 0 40 JCAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1OC 17171346 ANPPDNFIHPTWDD-UHFFFAOYSA-N 455.577 0.943 0 40 JCAB CC1=NN(CCN2CCN(c3ccccc3F)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 56979784 IFIPMZXPNDRWKV-UHFFFAOYSA-N 454.510 0.591 0 40 JCAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 97000509 PGHAIYKGCOIHSP-NHCUHLMSSA-N 467.551 0.850 0 40 JCAB C[C@]1(O)COC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)C[C@@H]1NS(C)(=O)=O 257301601 RZBZVSLNNHQAHF-LPHOPBHVSA-N 498.993 0.444 0 40 JCAB CC(=O)NCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 8299037 YARQAAOJLHYEHQ-MZYLBHOOSA-N 453.591 0.873 0 40 JCAB biogenic,in-vitro COC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1 8834002 PIFACHFDUZOVPG-CDVBAKLBSA-N 481.454 0.508 0 40 JCAB biogenic CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC1)C2=O 9711957 ACOVIYLOVDSUBD-UHFFFAOYSA-N 493.586 0.128 0 40 JCAB CN(C)c1nc(N)nc(CCNC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)n1 12974333 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JCAB Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=S 138164075 LZAPTRCZOHFNTH-FXQIFTODSA-N 498.236 0.206 0 40 JCAB COc1cc(CN2CC[C@@](O)(CNC(=O)c3c[nH]cn3)[C@H](O)C2)ccc1OCCCN(C)C 257262986 LNWMNAJCZZCYRT-FYYLOGMGSA-N 461.563 0.477 0 40 JCAB COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@](O)(COc2cccc(F)c2F)C1 585288247 ZJASKYXFAGXYMO-HSZRJFAPSA-N 485.528 0.239 0 40 JCAB COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 3930073 VATVKLJSQQBZTF-SXFAUFNYSA-N 476.390 0.151 0 40 JCAB NC(=O)CC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 8876392 JOMMSJXUXGJPOT-RTBURBONSA-N 477.477 0.790 0 40 JCAB biogenic COc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N(C)C 9746559 LYEHMLJLINAQFU-JKSUJKDBSA-N 460.574 0.754 0 40 JCAB C[C@H]1CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C[C@@H](C)O1 12550480 WPXWVSZUDQYBON-IXDOHACOSA-N 453.561 0.788 0 40 JCAB 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0.556 0 40 JCAB OC[C@@H]1O[C@@H](Oc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O 8740086 QBGZOERJUNHHSQ-UTCUMILBSA-N 472.450 0.399 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)cc1OC 9600404 QPQGFTJNWYFPRB-NRFANRHFSA-N 491.566 0.916 0 40 JCAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(c3c(N)n(C)c(=O)n(C)c3=O)CC2)c1 9996263 TVDNZLJCUNMPRJ-UHFFFAOYSA-N 468.514 0.812 0 40 JCAB COc1nc(OC)nc(N2CCC(NC(=O)[C@@H](Cc3ccc(F)c(F)c3)NC(C)=O)CC2)n1 13564881 RTCLANFHJDVRDA-QGZVFWFLSA-N 464.473 0.999 0 40 JCAB CCOC(=O)N1CCN(S(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)CC1 13731715 QWXWUYPIVYRMKT-ZDUSSCGKSA-N 475.545 0.471 0 40 JCAB COC(=O)C1CCN(C(=O)CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1 8990399 XTALIQVPUZWIOK-QGZVFWFLSA-N 451.545 0.615 0 40 JCAB CCCCN(C(=O)CCC(=O)OCC(=O)NC(=O)NCCC)c1c(N)n(CCC)c(=O)[nH]c1=O 9493317 LOPSNWABCZMAGS-UHFFFAOYSA-N 482.538 0.221 0 40 JCAB NC(=O)c1nn(CC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c(=O)c2ccccc12 13112165 BDHZQDZXKLVEBH-LJQANCHMSA-N 477.477 0.148 0 40 JCAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14247061 OVRCSIFBBOGSON-GOSISDBHSA-N 482.584 0.978 0 40 JCAB CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(/C(=C/C(=O)OCC)C(=O)OCC)c1=O 17261310 RZNBOHOZOJPOSW-YCRUPXPOSA-N 466.443 0.253 0 40 JCAB CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(C(=O)O)cc3)N2C)CC1 22923512 PFTORGDIYVYOPK-VWPQPMDRSA-N 457.575 0.312 0 40 JCAB biogenic,in-vitro O=c1n(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc2n1CCCCC2 24529180 BHYJIFQCOJCIDH-UHFFFAOYSA-N 463.560 0.897 0 40 JCAB CCCCCn1c(-c2ccncc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)c1=S 247932457 KDWMQRGEKPTREF-NLEPDTAZSA-N 451.549 0.782 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2c(C)n[nH]c2C)CCCCOC[C@H](O)[C@@H]1O 643584602 GZWWDMXHULATJU-ONTIZHBOSA-N 454.568 0.183 0 40 JCAB CCOC(=O)C1=C(COC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)NC(=O)N[C@H]1c1ccco1 9960248 MICKBPLPBCFOIZ-INIZCTEOSA-N 476.467 0.492 0 40 JCAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(CC(=O)c2ccccc2)CC1 20816515 NXQLWVAOSVHOHZ-UHFFFAOYSA-N 463.542 0.793 0 40 JCAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCC(O)CC1)OCO3 57595080 VLCCWJPOQPZIAC-YWZLYKJASA-N 454.487 0.968 0 40 JCAB O=C(NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O)Nc1cccc(Cl)c1 604381135 DPTVFELUDHEANY-SGFSRKTBSA-N 487.962 0.394 0 40 JCAB biogenic,in-vitro COc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 8834028 HKSHAWXNGYPNID-PFAUGDHASA-N 453.444 0.730 0 40 JCAB biogenic O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 9119813 VIUYUPWPNWTEIC-HNNXBMFYSA-N 494.551 0.862 0 40 JCAB NS(=O)(=O)c1ccc(CCNC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 9568785 ZYABHXJVABNMSM-OAHLLOKOSA-N 460.512 0.752 0 40 JCAB CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3c(O)cc(C(=O)O)cc3O)[C@@H](O)[C@@H](O)[C@H]2O)CC1 35458869 PEERGVFNQUXNQA-YQSJTTBASA-N 498.481 0.023 0 40 JCAB biogenic,in-vitro COC[C@@H]1O[C@H](O[C@@H]2OC(=O)C([C@H](O)c3ccccc3)=C2c2ccccc2)[C@H](NC(C)=O)[C@H](O)[C@H]1O 252463711 UCFGUMMLHWLLKJ-IMZBJOHKSA-N 499.516 0.671 0 40 JCAB biogenic,in-vitro CC(=O)NC1CCN(C[C@]2(O)CCN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)C2)CC1 257207427 BHRZTVUTPNIGFP-XMMPIXPASA-N 461.582 0.512 0 40 JCAB O=C(/C=C/c1cnc[nH]1)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1 643551695 CSXNNVCXERMKJM-IMRWNJENSA-N 490.532 0.426 0 40 JCAB O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cncs2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643551717 FTYSQCOYMUCKSZ-NLWGTHIKSA-N 481.546 0.760 0 40 JCAB CO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2ncc(C)s2)CCCCOC[C@H](O)[C@@H]1O 643585290 WEFNVBCKYPWDCG-BJLQDIEVSA-N 472.608 0.478 0 40 JCAB O=C(CN1C(=O)N[C@@H](Cc2ccccc2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9128343 YKOFMJVVZFASIT-IBGZPJMESA-N 456.524 0.683 0 40 JCAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 9538904 AISJLWMCNRAPBV-UHFFFAOYSA-N 470.573 0.768 0 40 JCAB O=C(Cn1nnc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 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O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCOCC2)cc1 19818962 ZGUQDXQZZRZBPM-QGZVFWFLSA-N 469.541 0.698 0 40 JCAB CC(C)CNC(=O)NC(=O)CSc1nn(CC(=O)NC(=O)NCC(C)C)c(=O)n1C1CC1 32831484 XYAOASUJVYLFAE-UHFFFAOYSA-N 469.568 0.435 0 40 JCAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc12 36369706 SYTMAZQVOJFWGI-IZZBFERCSA-N 477.510 0.291 0 40 JCAB biogenic CC(=O)OC[C@@H]1O[C@H](n2c(Br)nc3c(O)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 253982871 JLZCAXCVNVVXJL-AGSIJNCFSA-N 488.251 0.201 0 40 JCAB Cc1cn([C@H]2COC3(CCN(C(=O)c4ccc(OCCN)cc4)CC3)C[C@]2(C)O)c(O)nc1=O 257201405 AHOSFTCMIKTJMA-CVDCTZTESA-N 472.542 0.982 0 40 JCAB COc1cc(C=O)ccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4683276 RCOAJUUVGFLXIR-LILSUDLASA-N 482.438 0.970 0 40 JCAB CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 31164431 WKDMJJFSCAZJHE-DODNOZFWSA-N 478.450 0.368 0 40 JCAB biogenic,in-vitro 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466.965 0.586 0 40 JCAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ncccn2)CC1 13031987 OQXCYMOREAOYQX-QGZVFWFLSA-N 460.560 0.647 0 40 JCAB COCCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 13496948 NYUMXYDMZSMUMH-UHFFFAOYSA-N 497.595 0.983 0 40 JCAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N[C@H]1CCS(=O)(=O)C1 36384457 KCRRHQSRFTXEDH-ZFWWWQNUSA-N 464.949 0.340 0 40 JCAB COc1ccc(-n2cnnc2SCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCCC2)cc1 58378484 WYPHTSGUAWOWOQ-DLBZAZTESA-N 451.574 0.746 0 40 JCAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 97000505 PGHAIYKGCOIHSP-RTWAWAEBSA-N 467.551 0.850 0 40 JCAB O=C(c1ccnnc1)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1 643586432 AUPQYEBWOXNXDH-PWRODBHTSA-N 476.505 0.093 0 40 JCAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1SCCN1C(C)=O 4565640 DIWNHLYTNUKILP-LASHMREHSA-N 491.515 0.198 0 40 JCAB NS(=O)(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 8879781 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COC(=O)[C@H](CCC(=O)N1CCN(c2cnn(C)c2)C(=O)C1)NC(=O)OCc1ccccc1 1137121719 AHCMSVVRCAEAKQ-SFHVURJKSA-N 457.487 0.844 0 40 JCAB O=C(O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)cc1 2453230 PBBUHICFYGIBIM-UHFFFAOYSA-N 454.482 0.778 0 40 JCAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)C1 31772862 VQVWAXPPNXOPBS-SFHVURJKSA-N 485.609 0.553 0 40 JCAB Cc1cn([C@@H]2CN(C(=O)CC[C@]3(c4ccc(F)cc4)NC(=O)NC3=O)CC[C@@]2(C)O)c(O)nc1=O 257268557 MMFHYRHUGWCNPY-ZGNKEGEESA-N 487.488 0.436 0 40 JCAB COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 8684565 BJHVELSBORAQAS-OAQYLSRUSA-N 486.550 0.999 0 40 JCAB aggregator Cn1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2[nH]c(=O)n(-c3ccccc3)c(=O)c21 9819749 YXQSZYKWYXENRD-UHFFFAOYSA-N 467.507 0.637 0 40 JCAB COc1ccccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 9974875 HKSHAWXNGYPNID-WHZJULEDSA-N 453.444 0.730 0 40 JCAB CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC(=O)N[C@H](C)CC)c1=O 16043850 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Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)c(C)c1 22357456 TVBJCNHJXUQTQD-KRWDZBQOSA-N 496.611 0.302 0 40 JCAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)nc2c1 35380051 SMYGUYVTSZDLGJ-UHFFFAOYSA-N 495.627 0.937 0 40 JCAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2NCCc2ccc(S(N)(=O)=O)cc2)cc1 36601428 PIWNUWDUFGFVFW-VQTJNVASSA-N 486.637 0.668 0 40 JCAB Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NCCNC(=O)c3ccc(NC(=O)C4CC4)cc3)n2)n1 70637686 HIMBXMZJCVEUPS-UHFFFAOYSA-N 477.525 0.941 0 40 JCAB O=C(N[C@@H]1CCC[C@@H](n2ccc(O)nc2=O)[C@@H]1O)c1cccc(OCCN2CCCC2=O)c1 257299530 RQKYDBVNVVQYCL-DBXWQHBBSA-N 456.499 0.835 0 40 JCAB CC(C)[C@H](NC(=O)N[C@@H](C(=O)N[C@H]1C=CCCNC(=O)C=C[C@@H](C(C)C)NC1=O)C(C)C)C(=O)O 936069824 RUWSLQOIGKYPEZ-XEYPJELSSA-N 493.605 0.677 0 40 JCAB biogenic,in-vitro CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c2cccn2C)CN1C(=O)c1cccn1C)C(N)=O 3838397 TYVNWWARWGZHQR-BXWFABGCSA-N 456.547 0.393 0 40 JCAB biogenic,in-vitro CN(CC(=O)N1CCOCC1)C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 9254277 IUURYMGDBQQMHL-UHFFFAOYSA-N 480.543 0.086 0 40 JCAB O=C(NC[C@]1(O)CN(Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O)c1ccccn1 585270525 LPXZCWNWCYDKRS-RDGATRHJSA-N 468.554 0.811 0 40 JCAB NC(=O)[C@@H]1CN(C(=O)/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2O1 9245112 IKXHKGJCGPYCON-CFGKVWFZSA-N 484.534 0.355 0 40 JCAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9449537 HKGRAMWRTBXHJB-BEFAXECRSA-N 484.534 0.624 0 40 JCAB COc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)cc1S(=O)(=O)N1CCOCC1 9762688 MMWTUTWAONMBRD-OAQYLSRUSA-N 492.510 0.715 0 40 JCAB CS(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H]3c3ccc4c(c3)OCO4)CC2)CC1 42382569 LDTOEMVQLLYRPR-QZTJIDSGSA-N 463.556 0.861 0 40 JCAB CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ncccc3C(N)=O)CC2)c1 58159167 OPQAYFQBPPSPLO-UHFFFAOYSA-N 458.949 0.748 0 40 JCAB Cc1cn([C@H]2CN(C(=O)CCCN3Cc4ccccc4C3)C[C@H](O)C[C@]2(C)O)c(O)nc1=O 257264438 LUJRYGKKXPEEAO-NMMYMHLASA-N 456.543 0.939 0 40 JCAB COCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 585283539 RRCOIPHLYKCXNL-OAQYLSRUSA-N 491.557 0.289 0 40 JCAB CC(=O)N1CCN(C(=O)c2cn(C)cn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643912948 DTFILKTUZXWYKF-YPAWHYETSA-N 468.595 0.674 0 40 JCAB CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)[C@@H]1CCS(=O)(=O)C1 4144576 GQEGCIXQKNNXHK-CQSZACIVSA-N 464.587 0.338 0 40 JCAB CCC(Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1CCCN21)=C1C(=O)NC(=O)NC1=O 9216084 BQHCQAZSVVENAT-MRXNPFEDSA-N 494.508 0.690 0 40 JCAB CC(C)NC(=O)CN1CCN(C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1 12700127 ZYWWJVVXSOSNEM-UHFFFAOYSA-N 472.373 0.508 0 40 JCAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 12914424 JDKMAEVATCEZHJ-UHFFFAOYSA-N 493.586 0.490 0 40 JCAB Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1=O 13163409 JEUVOPYSSSVVFK-UHFFFAOYSA-N 490.586 0.543 0 40 JCAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCCN3CCOCC3)CC2)cc1 13593038 ZBILMJJWHSROTN-UHFFFAOYSA-N 482.603 0.051 0 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